1-amino-3-methoxypropan-2-ol hydrochloride

• ChemBase ID: 14850
• Molecular Formular: C4H12ClNO2
• Molecular Mass: 141.59658
• Monoisotopic Mass: 141.05565631
• SMILES: C(COC)(CN)O.Cl
• Canonical SMILES: COCC(CN)O.Cl
• InChI: InChI=1S/C4H11NO2.ClH/c1-7-3-4(6)2-5;/h4,6H,2-3,5H2,1H3;1H
• InChIKey: BSMVAXGBYHTGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-methoxypropan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-methoxypropan-2-ol hydrochloride
• Synonyms: 1-Amino-3-methoxy-propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD06799741
• PubChem SID: 160978157
• PubChem CID: 44630940

CALCULATED PROPERTIES

• Acid pKa: 14.115894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.293375
• LogD (pH = 7.4): -3.3764653
• Log P: -1.3027693
• Molar Refractivity: 26.9248 cm^3
• Polarizability: 10.957657 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false