(1S)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine

• ChemBase ID: 263449
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: n12c(nnc1cccc2)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1nnc2n1cccc2)N
• InChI: InChI=1S/C8H10N4/c1-6(9)8-11-10-7-4-2-3-5-12(7)8/h2-6H,9H2,1H3/t6-/m0/s1
• InChIKey: FQWYAIRHWCMQNP-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine
• IUPAC Traditional name: (1S)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethanamine
• Synonyms: (1S)-1-{[1,2,4]triazolo[3,4-a]pyridin-3-yl}ethan-1-amine

Database IDs

• MDL Number: MFCD07364383
• PubChem SID: 164319359
• PubChem CID: 7131370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9831648
• LogD (pH = 7.4): -1.3133374
• Log P: -0.4332031
• Molar Refractivity: 48.4469 cm^3
• Polarizability: 17.610865 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.429

Product Information

• Purity: 95%