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

• ChemBase ID: 252676
• Molecular Formular: C9H17ClN4
• Molecular Mass: 216.71108
• Monoisotopic Mass: 216.11417424
• SMILES: n12c(nnc1CCCCC2)CNC.Cl
• Canonical SMILES: CNCc1nnc2n1CCCCC2.Cl
• InChI: InChI=1S/C9H16N4.ClH/c1-10-7-9-12-11-8-5-3-2-4-6-13(8)9;/h10H,2-7H2,1H3;1H
• InChIKey: KBDVWJDCTRQBQQ-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 hydrochloride
• IUPAC Traditional name: methyl({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl})amine hydrochloride
• Synonyms: N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD08457602
• PubChem SID: 164308586
• PubChem CID: 16365541

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: 48 - 50°C
• Hydrophobicity(logP): -0.461

Product Information

• Purity: 95%
• Salt Data: HCl