1,3-diaminopropan-2-one dihydrochloride

• ChemBase ID: 111959
• Molecular Formular: C3H10Cl2N2O
• Molecular Mass: 161.0303
• Monoisotopic Mass: 160.01701831
• SMILES: Cl.Cl.NCC(=O)CN
• Canonical SMILES: NCC(=O)CN.Cl.Cl
• InChI: InChI=1S/C3H8N2O.2ClH/c4-1-3(6)2-5;;/h1-2,4-5H2;2*1H
• InChIKey: GAOYTRAZVCVBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diaminopropan-2-one dihydrochloride
• IUPAC Traditional name: 1,3-diaminopropan-2-one dihydrochloride
• Synonyms: 1,3-DIAMINOACETONE DIHYDROCHLORIDE MONOHYDRATE

Database IDs

• PubChem SID: 162106563
• PubChem CID: 198422

CALCULATED PROPERTIES

• Acid pKa: 15.639658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.084751
• LogD (pH = 7.4): -2.5431542
• Log P: -1.7419798
• Molar Refractivity: 22.9142 cm^3
• Polarizability: 9.388083 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221953

MP Biomedicals Rare Chemical collection