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(+/-)-4'-methylmethcathinone Hydrobromide

PubChem CID
139198719
Structure
(+/-)-4'-methylmethcathinone Hydrobromide_small.png
(+/-)-4'-methylmethcathinone Hydrobromide_3D_Structure.png
(+/-)-4'-methylmethcathinone Hydrobromide__Crystal_Structure.png
Molecular Formula
Synonyms
(+/-)-4'-methylmethcathinone Hydrobromide
Molecular Weight
258.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(+/-)-4'-methylmethcathinone Hydrobromide.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

1 of 2
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COD Number
Associated Article
Delori, Amit; Maclure, Pauline; Bhardwaj, Rajni M.; Johnston, Andrea; Florence, Alastair J.; Sutcliffe, Oliver B.; Oswald, Iain D. H.. Drug solid solutions – a method for tuning phase transformations. CrystEngComm 2014;16(26):5827-. DOI: 10.1039/c4ce00211c
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/c 1
Hall space group symbol
-P 2ybc
Space group number
14
a
5.7804 Å
b
19.7971 Å
c
10.5967 Å
α
90 °
β
100.841 °
γ
90 °
Z
4
Z'
1
Residual factor
0.0333
Weighted residual factor
0.0706
Component
1 x C[NH2+][C@@H](C(=O)c1ccc(cc1)C)C (CID 29982895)
Component
1 x [Br-] (Bromide ion)

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Me-D-Ala-Ph(4-Me).Br-
Sequence
A

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

methyl-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]azanium;bromide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C11H15NO.BrH/c1-8-4-6-10(7-5-8)11(13)9(2)12-3;/h4-7,9,12H,1-3H3;1H/t9-;/m1./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

ZGUIVWKSUDMXRE-SBSPUUFOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC1=CC=C(C=C1)C(=O)[C@@H](C)[NH2+]C.[Br-]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

3.2 Molecular Formula

C11H16BrNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
258.15 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
257.04153 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
257.04153 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
33.7Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
171
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2019.06.18)

6 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
  3. NCBI
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