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

• ChemBase ID: 254435
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n12c(=O)n(nc1CCCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc2n(c1=O)CCCCC2
• InChI: InChI=1S/C9H13N3O3/c13-8(14)6-12-9(15)11-5-3-1-2-4-7(11)10-12/h1-6H2,(H,13,14)
• InChIKey: MJUSVNLNPPZGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802178
• PubChem SID: 164310345
• PubChem CID: 25490768

CALCULATED PROPERTIES

• Acid pKa: 3.779828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2400632
• LogD (pH = 7.4): -2.789913
• Log P: 0.48161733
• Molar Refractivity: 51.1409 cm^3
• Polarizability: 19.57912 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.81

Product Information

• Purity: 95%