(+/-)-4'-methylmethcathinone Hydrobromide
PubChem CID
139198719
Structure
Molecular Formula
Synonyms
(+/-)-4'-methylmethcathinone Hydrobromide
Molecular Weight
258.15 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2019-10-03
- Modify:2024-12-07
Chemical Structure Depiction
3D Conformer of Parent
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
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)
SVG Image
IUPAC Condensed
Me-D-Ala-Ph(4-Me).Br-
Sequence
A
methyl-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]azanium;bromide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
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)
ZGUIVWKSUDMXRE-SBSPUUFOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC1=CC=C(C=C1)C(=O)[C@@H](C)[NH2+]C.[Br-]
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C11H16BrNO
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
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Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
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- NCBI
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