1-{[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}ethan-1-amine hydrochloride

• ChemBase ID: 236235
• Molecular Formular: C7H10ClN5
• Molecular Mass: 199.6408
• Monoisotopic Mass: 199.06247303
• SMILES: n12c(nnc1nccc2)C(N)C.Cl
• Canonical SMILES: CC(c1nnc2n1cccn2)N.Cl
• InChI: InChI=1S/C7H9N5.ClH/c1-5(8)6-10-11-7-9-3-2-4-12(6)7;/h2-5H,8H2,1H3;1H
• InChIKey: CKCVBSFUEBZVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196540
• PubChem SID: 164292145
• PubChem CID: 71755667

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.918276
• LogD (pH = 7.4): -2.2438128
• Log P: -1.3854576
• Molar Refractivity: 47.3001 cm^3
• Polarizability: 16.750496 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.319

Product Information

• Purity: 95%