2-(aminomethyl)propane-1,3-diol hydrochloride

• ChemBase ID: 245754
• Molecular Formular: C4H12ClNO2
• Molecular Mass: 141.59658
• Monoisotopic Mass: 141.05565631
• SMILES: C(CN)(CO)CO.Cl
• Canonical SMILES: NCC(CO)CO.Cl
• InChI: InChI=1S/C4H11NO2.ClH/c5-1-4(2-6)3-7;/h4,6-7H,1-3,5H2;1H
• InChIKey: YJJPPSTZJUVIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)propane-1,3-diol hydrochloride
• IUPAC Traditional name: aminomethyl propanediol hydrochloride
• Synonyms: 2-(aminomethyl)propane-1,3-diol hydrochloride

Database IDs

• MDL Number: MFCD23144143
• PubChem SID: 164301664
• PubChem CID: 71757794

CALCULATED PROPERTIES

• Acid pKa: 15.058889
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.938932
• LogD (pH = 7.4): -3.993055
• Log P: -1.951877
• Molar Refractivity: 27.0608 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.253

Product Information

• Purity: 95%