methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate hydrochloride

• ChemBase ID: 144591
• Molecular Formular: C10H13ClN2O4
• Molecular Mass: 260.67422
• Monoisotopic Mass: 260.05638459
• SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: BTHMRXRBXYHLRA-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate hydrochloride
• Synonyms: p-Nitrophenylalanine methyl ester hydrochloride; Methyl 4-nitro-L-phenylalaninate hydrochloride; (S)-(+)-4-Nitrophenylalanine methyl ester hydrochloride; 4-硝基-L-苯丙氨酸甲酯 盐酸盐; 对硝基苯丙氨酸甲酯 盐酸盐; (S)-(+)-4-硝基苯丙氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 17193-40-7
• MDL Number: MFCD00135754
• PubChem SID: 162238803; 24884354
• PubChem CID: 11715866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23916581
• LogD (pH = 7.4): 1.0453849
• Log P: 1.1634933
• Molar Refractivity: 57.2101 cm^3
• Polarizability: 21.903345 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4CH2CH(NH2)CO2CH3 · HCl

DETAILS

Sigma Aldrich - 658421

Packaging
5, 10 g in glass bottle