(2H3)methyl (2S)-2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 135551
• 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-;/m0./s1
• InChIKey: SWVMLNPDTIFDDY-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: (^2H₃)methyl (2S)-2-amino-3-phenylpropanoate hydrochloride
• Synonyms: L-Phenylalanine methyl-d3 ester hydrochloride; L-苯丙氨酸甲酯-d3 盐酸盐

Database IDs

• MDL Number: MFCD09842700
• PubChem SID: 162229825
• PubChem CID: 71309307

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

• Melting Point: 157 °C
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Linear Formula: C6H5CH2CH(NH2)CO2CD3 · HCl

DETAILS

Sigma Aldrich - 674664

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.