2-[(1-methoxypropan-2-yl)amino]acetic acid hydrochloride

• ChemBase ID: 270967
• Molecular Formular: C6H14ClNO3
• Molecular Mass: 183.63326
• Monoisotopic Mass: 183.06622099
• SMILES: C(=O)(CNC(COC)C)O.Cl
• Canonical SMILES: COCC(NCC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO3.ClH/c1-5(4-10-2)7-3-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);1H
• InChIKey: SIWLIRBDJFNMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methoxypropan-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [(1-methoxypropan-2-yl)amino]acetic acid hydrochloride
• Synonyms: 2-[(1-methoxypropan-2-yl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD17977037
• PubChem SID: 164326877
• PubChem CID: 50988595

CALCULATED PROPERTIES

• Acid pKa: 2.065206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8163471
• LogD (pH = 7.4): -2.8177211
• Log P: -2.816298
• Molar Refractivity: 36.2403 cm^3
• Polarizability: 14.570952 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -2.044

Product Information

• Purity: 95%