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501030-96-2 molecular structure
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(3S)-3-amino-3-(4-nitrophenyl)propanoic acid

ChemBase ID: 801073
Molecular Formular: C9H10N2O4
Molecular Mass: 210.1867
Monoisotopic Mass: 210.06405681
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccc(cc1)[N+](=O)[O-])N)O
Canonical SMILES:
OC(=O)C[C@@H](c1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey:
JVQPVKJZKRICRR-QMMMGPOBSA-N

Cite this record

CBID:801073 http://www.chembase.cn/molecule-801073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(4-nitrophenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(4-nitrophenyl)propanoic acid
Synonyms
(S)-3-Amino-3-(4-nitro-phenyl)-propionic acid
CAS Number
501030-96-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17340 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17340 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8889108  H Acceptors
H Donor LogD (pH = 5.5) -1.4497057 
LogD (pH = 7.4) -1.4515712  Log P -1.4491788 
Molar Refractivity 51.3061 cm3 Polarizability 19.836714 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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