benzyl 3-amino-2-hydroxypropanoate hydrochloride

• ChemBase ID: 246290
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(C(O)CN)OCc1ccccc1.Cl
• Canonical SMILES: NCC(C(=O)OCc1ccccc1)O.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c11-6-9(12)10(13)14-7-8-4-2-1-3-5-8;/h1-5,9,12H,6-7,11H2;1H
• InChIKey: FETCUBOMIICFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-amino-2-hydroxypropanoate hydrochloride
• IUPAC Traditional name: benzyl 3-amino-2-hydroxypropanoate hydrochloride
• Synonyms: benzyl 3-amino-2-hydroxypropanoate hydrochloride

Database IDs

• MDL Number: MFCD23144272
• PubChem SID: 164302200
• PubChem CID: 71757943

CALCULATED PROPERTIES

• Acid pKa: 12.359183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5441
• LogD (pH = 7.4): -1.0261838
• Log P: 0.2447459
• Molar Refractivity: 51.4227 cm^3
• Polarizability: 20.607536 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.379

Product Information

• Purity: 95%