methyl 3-amino-2-hydroxypropanoate hydrochloride

• ChemBase ID: 245232
• Molecular Formular: C4H10ClNO3
• Molecular Mass: 155.5801
• Monoisotopic Mass: 155.03492087
• SMILES: C(=O)(C(O)CN)OC.Cl
• Canonical SMILES: COC(=O)C(CN)O.Cl
• InChI: InChI=1S/C4H9NO3.ClH/c1-8-4(7)3(6)2-5;/h3,6H,2,5H2,1H3;1H
• InChIKey: VHMGYHFYSWICSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741315
• PubChem SID: 164301142
• PubChem CID: 71757671

CALCULATED PROPERTIES

• Acid pKa: 12.361996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2685785
• LogD (pH = 7.4): -2.750668
• Log P: -1.4797273
• Molar Refractivity: 26.8101 cm^3
• Polarizability: 11.100558 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.283

Product Information

• Purity: 95%