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207591-86-4 molecular structure
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(2S)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate

ChemBase ID: 797655
Molecular Formular: C9H12N2O5
Molecular Mass: 228.20198
Monoisotopic Mass: 228.07462149
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccc(cc1)[N+](=O)[O-])N)O.O
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N.O
InChI:
InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1
InChIKey:
OLZDHJRNUIXKLU-QRPNPIFTSA-N

Cite this record

CBID:797655 http://www.chembase.cn/molecule-797655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
IUPAC Traditional name
phenylalanine, 4-nitro- hydrate
Synonyms
(S)-2-AMino-3-(4-nitrophenyl)propanoic acid hydrate
CAS Number
207591-86-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9370 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9370 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3173244  H Acceptors
H Donor LogD (pH = 5.5) -1.2449989 
LogD (pH = 7.4) -1.2493663  Log P -1.2450117 
Molar Refractivity 51.4368 cm3 Polarizability 19.838934 Å3
Polar Surface Area 106.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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