2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol

• ChemBase ID: 51779
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: c1(n2c(nn1)CCCCC2)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H15N3O/c17-11-7-4-3-6-10(11)13-15-14-12-8-2-1-5-9-16(12)13/h3-4,6-7,17H,1-2,5,8-9H2
• InChIKey: XOMBXKRLKULZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}phenol
• Synonyms: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)benzenol; 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-phenol; 2-(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]-azepin-3-yl)benzenol

Database IDs

• CAS Number: 108877-44-7
• MDL Number: MFCD02701039
• PubChem SID: 162056542
• PubChem CID: 6097550

CALCULATED PROPERTIES

• Acid pKa: 8.991321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0777187
• LogD (pH = 7.4): 2.0674899
• Log P: 2.0784101
• Molar Refractivity: 77.7462 cm^3
• Polarizability: 25.456785 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270 °C; 271 - 273°C
• Hydrophobicity(logP): 1.389

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%