3-amino-7-chloro-1,7-dihydro-1,2,4-benzotriazin-1-ol

• ChemBase ID: 112621
• Molecular Formular: C7H7ClN4O
• Molecular Mass: 198.60968
• Monoisotopic Mass: 198.03083854
• SMILES: Nc1nn(O)c2=CC(Cl)C=Cc2n1
• Canonical SMILES: ClC1C=Cc2c(=C1)n(O)nc(n2)N
• InChI: InChI=1S/C7H7ClN4O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-4,13H,(H2,9,11)
• InChIKey: ZJKFNVVXCAISOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-chloro-1,7-dihydro-1,2,4-benzotriazin-1-ol
• IUPAC Traditional name: 3-amino-7-chloro-7H-1,2,4-benzotriazin-1-ol
• Synonyms: 3-AMINO-7-CHLORO-1,2,4-BENZOTRIAZINE-1-OXIDE

Database IDs

• CAS Number: 18671-92-6
• PubChem SID: 162098222
• PubChem CID: 412812

CALCULATED PROPERTIES

• Acid pKa: 13.619092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46248016
• LogD (pH = 7.4): -0.22119822
• Log P: -0.2170525
• Molar Refractivity: 51.4937 cm^3
• Polarizability: 17.97029 Å^3
• Polar Surface Area: 74.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224982

MP Biomedicals Rare Chemical collection