1-(2-amino-3-methylbutyl)-1,3-diazinan-2-one dihydrochloride

• ChemBase ID: 247837
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: C1(=O)N(CC(N)C(C)C)CCCN1.Cl.Cl
• Canonical SMILES: NC(C(C)C)CN1CCCNC1=O.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-7(2)8(10)6-12-5-3-4-11-9(12)13;;/h7-8H,3-6,10H2,1-2H3,(H,11,13);2*1H
• InChIKey: CCBKRCRENHLJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-methylbutyl)-1,3-diazinan-2-one dihydrochloride
• IUPAC Traditional name: 1-(2-amino-3-methylbutyl)-1,3-diazinan-2-one dihydrochloride
• Synonyms: 1-(2-amino-3-methylbutyl)-1,3-diazinan-2-one dihydrochloride

Database IDs

• PubChem SID: 164303747
• PubChem CID: 71758322

CALCULATED PROPERTIES

• Acid pKa: 14.611227
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2830584
• LogD (pH = 7.4): -2.3272552
• Log P: -0.29728442
• Molar Refractivity: 52.0933 cm^3
• Polarizability: 20.4521 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%