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56613-61-7 molecular structure
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(2R)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate

ChemBase ID: 92271
Molecular Formular: C9H12N2O5
Molecular Mass: 228.20198
Monoisotopic Mass: 228.07462149
SMILES and InChIs

SMILES:
O=C(O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N.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-;/m1./s1
InChIKey:
OLZDHJRNUIXKLU-DDWIOCJRSA-N

Cite this record

CBID:92271 http://www.chembase.cn/molecule-92271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
IUPAC Traditional name
(2R)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate
Synonyms
(2R)-2-Amino-3-(4-nitrophenyl)propanoic acid hydrate
4-Nitro-D-phenylalanine hydrate
4-Nitro-D-phenylalanine monohydrate
4-Nitro-D-phenylalanine hydrate
4-硝基-D-苯丙氨酸 一水合物
4-硝基-D-苯丙氨酸 水合物
CAS Number
56613-61-7
MDL Number
MFCD00150962
Beilstein Number
3205966
PubChem SID
24886590
162078969
24897442
PubChem CID
16218487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.163771  H Acceptors
H Donor LogD (pH = 5.5) -1.2450114 
LogD (pH = 7.4) -1.2492875  Log P -1.2450098 
Molar Refractivity 52.441 cm3 Polarizability 19.838934 Å3
Polar Surface Area 109.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -7.0±1°, c = 2% in 1 M HCl expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (TLC) expand Show data source
Impurities
~1 mol/mol water expand Show data source
Empirical Formula (Hill Notation)
C9H10N2O4 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73611 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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