methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride

• ChemBase ID: 257954
• Molecular Formular: C9H18Cl2N4
• Molecular Mass: 253.17202
• Monoisotopic Mass: 252.09085196
• SMILES: n12c(nnc1CCCCC2)CNC.Cl.Cl
• Canonical SMILES: CNCc1nnc2n1CCCCC2.Cl.Cl
• InChI: InChI=1S/C9H16N4.2ClH/c1-10-7-9-12-11-8-5-3-2-4-6-13(8)9;;/h10H,2-7H2,1H3;2*1H
• InChIKey: MUGIFSPLATXRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride
• IUPAC Traditional name: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine dihydrochloride
• Synonyms: N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD11505582
• PubChem SID: 164313864
• PubChem CID: 43810732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.154767
• LogD (pH = 7.4): -0.47162017
• Log P: -0.011279495
• Molar Refractivity: 53.2387 cm^3
• Polarizability: 19.791008 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): -0.461

Product Information

• Purity: 95%