3-[(2R)-piperidin-2-ylmethyl]-3,4-dihydro-1,2,3-benzotriazin-4-one hydrochloride

• ChemBase ID: 62238
• Molecular Formular: C13H17ClN4O
• Molecular Mass: 280.75328
• Monoisotopic Mass: 280.10908886
• SMILES: n1(nnc2c(c1=O)cccc2)C[C@@H]1NCCCC1.Cl
• Canonical SMILES: O=c1n(nnc2c1cccc2)C[C@H]1CCCCN1.Cl
• InChI: InChI=1S/C13H16N4O.ClH/c18-13-11-6-1-2-7-12(11)15-16-17(13)9-10-5-3-4-8-14-10;/h1-2,6-7,10,14H,3-5,8-9H2;1H/t10-;/m1./s1
• InChIKey: QWFNELHWCZRKFP-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-piperidin-2-ylmethyl]-3,4-dihydro-1,2,3-benzotriazin-4-one hydrochloride
• IUPAC Traditional name: 3-[(2R)-piperidin-2-ylmethyl]-1,2,3-benzotriazin-4-one hydrochloride
• Synonyms: 3-(R)-1-Piperidin-2-ylmethyl-3H-benzo[d][1,2,3]triazin-4-one hydrochloride

Database IDs

• MDL Number: MFCD16621959
• PubChem SID: 162027977
• PubChem CID: 71298606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5428154
• LogD (pH = 7.4): 0.8064168
• Log P: 2.5583901
• Molar Refractivity: 72.6144 cm^3
• Polarizability: 25.95075 Å^3
• Polar Surface Area: 57.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false