2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetic acid

• ChemBase ID: 59729
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14)
• InChIKey: SPFIHLPNCSLCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetic acid
• IUPAC Traditional name: (4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
• Synonyms: 2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetic acid; (4-Oxo-1,2,3-benzotriazin-3(4H)-yl)acetic acid

Database IDs

• CAS Number: 97609-01-3
• MDL Number: MFCD02935497
• PubChem SID: 162064492
• PubChem CID: 4519512

CALCULATED PROPERTIES

• Acid pKa: 2.8507304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1058424
• LogD (pH = 7.4): -1.9992069
• Log P: 1.4906436
• Molar Refractivity: 54.1624 cm^3
• Polarizability: 18.43772 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Partition Coefficient: 0.434
• Hydrophobicity(logP): 0.682

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%