Home > Compound List > Compound details
207591-86-4 molecular structure
click picture or here to close

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid hydrate

ChemBase ID: 69622
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:69622 http://www.chembase.cn/molecule-69622.html

Collapse All Expand All

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
4-Nitro-L-phenylalanine monohydrate
(S)-4-Nitrophenylalanine monohydrate
4-Nitro-L-phenylalanine monohydrate
4-Nitro-L-phenylalanine Monohydrate
p-Nitro-L-phenylalanine Hydrate
4-硝基-L-苯丙氨酸 一水合物
CAS Number
207591-86-4
MDL Number
MFCD00150543
Beilstein Number
2809673
PubChem SID
24862154
162035348
PubChem CID
2734751

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

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Off-White Powder expand Show data source
Melting Point
245-251 °C (dec.) expand Show data source
245-251 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D +6±1°, c = 1% in 5 M HCl expand Show data source
[α]25/D +6.8°, c = 1.3 in 3 M HCl expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (NT) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4CH2CH(NH2)CO2H · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 360279 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - N502725 external link
p-Nitro-L-phenylalanine is used in the synthesis of Zolmitriptan (Z639000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle