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67336-19-0 molecular structure
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(2S)-2-amino-2-(4-chlorophenyl)acetic acid

ChemBase ID: 289461
Molecular Formular: C8H8ClNO2
Molecular Mass: 185.60762
Monoisotopic Mass: 185.02435618
SMILES and InChIs

SMILES:
O=C(O)[C@@H](N)c1ccc(Cl)cc1
Canonical SMILES:
N[C@@H](c1ccc(cc1)Cl)C(=O)O
InChI:
InChI=1S/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m0/s1
InChIKey:
QGJGBYXRJVIYGA-ZETCQYMHSA-N

Cite this record

CBID:289461 http://www.chembase.cn/molecule-289461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-2-(4-chlorophenyl)acetic acid
IUPAC Traditional name
(S)-amino(4-chlorophenyl)acetic acid
Synonyms
(S)-2-Amino-2-(4-chlorophenyl)acetic acid
CAS Number
67336-19-0
PubChem SID
180674992
PubChem CID
738019

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD22127 Please log in.
Data Source Data ID
PubChem 738019 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.564387  H Acceptors
H Donor LogD (pH = 5.5) -0.8693775 
LogD (pH = 7.4) -0.88538873  Log P -0.86932504 
Molar Refractivity 45.1661 cm3 Polarizability 17.948448 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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