(1-methyl-1,4-diazepan-6-yl)methanol dihydrochloride

• ChemBase ID: 62017
• Molecular Formular: C7H18Cl2N2O
• Molecular Mass: 217.13662
• Monoisotopic Mass: 216.07961857
• SMILES: N1(CC(CNCC1)CO)C.Cl.Cl
• Canonical SMILES: OCC1CNCCN(C1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2O.2ClH/c1-9-3-2-8-4-7(5-9)6-10;;/h7-8,10H,2-6H2,1H3;2*1H
• InChIKey: BTIKSJGXYAYJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,4-diazepan-6-yl)methanol dihydrochloride
• IUPAC Traditional name: (1-methyl-1,4-diazepan-6-yl)methanol dihydrochloride
• Synonyms: (1-Methyl-[1,4]diazepan-6-yl)-methanol dihydrochloride

Database IDs

• MDL Number: MFCD21605777
• PubChem SID: 162027756
• PubChem CID: 71298543

CALCULATED PROPERTIES

• Acid pKa: 15.39174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.865614
• LogD (pH = 7.4): -3.6174107
• Log P: -0.98207504
• Molar Refractivity: 41.5932 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false