(1r,4r)-4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 60054
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1(nnc2c(c1=O)cccc2)C[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O3/c19-14-12-3-1-2-4-13(12)16-17-18(14)9-10-5-7-11(8-6-10)15(20)21/h1-4,10-11H,5-9H2,(H,20,21)/t10-,11-
• InChIKey: TWQKNZCDGPEWJQ-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxylic acid
• Synonyms: trans-4-[(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-methyl]cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09880946
• PubChem SID: 162025795
• PubChem CID: 7061922

CALCULATED PROPERTIES

• Acid pKa: 3.6864967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5378363
• LogD (pH = 7.4): 0.03882484
• Log P: 3.349688
• Molar Refractivity: 80.0627 cm^3
• Polarizability: 28.672392 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false