3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine hydrochloride

• ChemBase ID: 266750
• Molecular Formular: C9H13ClN4
• Molecular Mass: 212.67932
• Monoisotopic Mass: 212.08287412
• SMILES: n12c(nnc1CCCN)cccc2.Cl
• Canonical SMILES: NCCCc1nnc2n1cccc2.Cl
• InChI: InChI=1S/C9H12N4.ClH/c10-6-3-5-9-12-11-8-4-1-2-7-13(8)9;/h1-2,4,7H,3,5-6,10H2;1H
• InChIKey: RDVBCOVEJAFDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine hydrochloride
• IUPAC Traditional name: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine hydrochloride
• Synonyms: 3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16040048
• PubChem SID: 164322660
• PubChem CID: 47002819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4974103
• LogD (pH = 7.4): -2.9715664
• Log P: -0.4762934
• Molar Refractivity: 53.4074 cm^3
• Polarizability: 19.374502 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): -0.25

Product Information

• Purity: 95%