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69308-37-8 molecular structure
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(3R)-4-amino-3-(4-chlorophenyl)butanoic acid

ChemBase ID: 799988
Molecular Formular: C10H12ClNO2
Molecular Mass: 213.66078
Monoisotopic Mass: 213.05565631
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](CN)c1ccc(cc1)Cl)O
Canonical SMILES:
NC[C@@H](c1ccc(cc1)Cl)CC(=O)O
InChI:
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
InChIKey:
KPYSYYIEGFHWSV-QMMMGPOBSA-N

Cite this record

CBID:799988 http://www.chembase.cn/molecule-799988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
IUPAC Traditional name
(3R)-4-amino-3-(4-chlorophenyl)butanoic acid
Synonyms
(R)-4-amino-3-(4-chlorophenyl)butanoic acid
CAS Number
69308-37-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15375 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15375 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8868947  H Acceptors
H Donor LogD (pH = 5.5) -0.79014736 
LogD (pH = 7.4) -0.7832327  Log P -0.78240025 
Molar Refractivity 54.8292 cm3 Polarizability 21.613943 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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