3-(hydroxymethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 229987
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1(nnc2c(c1=O)cccc2)CO
• Canonical SMILES: OCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2
• InChIKey: UAFIMNGKLCAYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-(hydroxymethyl)-1,2,3-benzotriazin-4-one
• Synonyms: 3-Hydroxymethyl-3H-benzo[d][1,2,3]triazin-4-one

Database IDs

• CAS Number: 24310-40-5
• MDL Number: MFCD02323220
• PubChem SID: 164285897
• PubChem CID: 90461

CALCULATED PROPERTIES

• Acid pKa: 13.431004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4326593
• LogD (pH = 7.4): 1.4326588
• Log P: 1.4326593
• Molar Refractivity: 49.1796 cm^3
• Polarizability: 16.634783 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%