methyl (2R)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 131717
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: COC(=O)[C@@H](Cc1ccccc1)N.Cl
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m1./s1
• InChIKey: SWVMLNPDTIFDDY-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: D-Phenylalanine methyl ester hydrochloride; (R)-Phenylalanine Methyl Ester Hydrochloride; Methyl (R)-Phenylalaninate Hydrochloride; Methyl D-Phenylalaninate Hydrochloride; D-Phenylalanine Methyl Ester Hydrochloride; H-D-Phe-OMe.HCl; D-苯丙氨酸甲酯 盐酸盐; D-苯丙氨酸甲酯盐酸盐

Database IDs

• CAS Number: 13033-84-6
• EC Number: 000-000-0
• MDL Number: MFCD00066112
• PubChem SID: 24874486; 24898904; 162225994
• PubChem CID: 11481330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24576107
• LogD (pH = 7.4): 1.087451
• Log P: 1.2235091
• Molar Refractivity: 49.8854 cm^3
• Polarizability: 19.982523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: White Solid
• Melting Point: 158-162°C; 159-163 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: C6H5CH2CH(NH2)CO2CH3 · HCL

DETAILS

Sigma Aldrich - 525472

Packaging
5, 10 g in glass bottle