methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride

• ChemBase ID: 796376
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: Cl.C(=O)([C@H](Cc1cc(ccc1)O)N)OC
• Canonical SMILES: COC(=O)[C@H](Cc1cccc(c1)O)N.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-3-2-4-8(12)5-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: WULJQXTZWBDFSE-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate hydrochloride
• Synonyms: (S)-Methyl 2-aMino-3-(3-hydroxyphenyl)propanoate hydrochloride

Database IDs

• CAS Number: 34260-72-5

CALCULATED PROPERTIES

• Acid pKa: 9.461071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5312708
• LogD (pH = 7.4): 0.78530496
• Log P: 0.9199438
• Molar Refractivity: 51.8663 cm^3
• Polarizability: 20.595402 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%