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2-Amino-1-butanol hydrochloride

PubChem CID
12285166
Structure
2-Amino-1-butanol hydrochloride_small.png
2-Amino-1-butanol hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Amino-1-butanol hydrochloride
  • 2-Aminobutanol hydrochloride
  • 1-Butanol, 2-amino-, hydrochloride
  • UNII-J9NTC6O8UG
  • J9NTC6O8UG
Molecular Weight
125.60 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-02-07
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-1-butanol hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Abu-ol.HCl
Sequence
X
IUPAC
2-aminobutan-1-ol hydrochloride

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-aminobutan-1-ol;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

3.1.2 InChI

InChI=1S/C4H11NO.ClH/c1-2-4(5)3-6;/h4,6H,2-3,5H2,1H3;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.3 InChIKey

ORIVIUGYHFJFPH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

3.1.4 SMILES

CCC(CO)N.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C4H12ClNO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

3.3 Other Identifiers

3.3.1 CAS

5959-22-8

3.3.2 UNII

3.3.3 DSSTox Substance ID

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
125.60 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
125.0607417 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
125.0607417 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
30.7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 ChemIDplus

8.2 EPA DSSTox Classification

8.3 EPA Substance Registry Services Tree

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    1-Butanol, 2-amino-, hydrochloride (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=59173-62-5
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    2-Amino-1-butanol hydrochloride (1:1)
    https://comptox.epa.gov/dashboard/DTXSID701341840
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  5. Wikidata
    2-amino-1-butanol hydrochloride
    https://www.wikidata.org/wiki/Q27281393
  6. PubChem
  7. EPA Substance Registry Services
  8. PATENTSCOPE (WIPO)
CONTENTS