4-{2H,4H,5H-benzo[g]indazol-3-yl}pyridine; methanesulfonic acid

• ChemBase ID: 137145
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: CS(=O)(=O)O.c1ccc2c(c1)CCc1c2n[nH]c1c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1[nH]nc2c1CCc1c2cccc1.CS(=O)(=O)O
• InChI: InChI=1S/C16H13N3.CH4O3S/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12;1-5(2,3)4/h1-4,7-10H,5-6H2,(H,18,19);1H3,(H,2,3,4)
• InChIKey: SGKSWXAABLWFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2H,4H,5H-benzo[g]indazol-3-yl}pyridine; methanesulfonic acid
• IUPAC Traditional name: 4-{2H,4H,5H-benzo[g]indazol-3-yl}pyridine; methanesulfonic acid
• Synonyms: 4,5-Dihydro-3-(4-pyridinyl)-2H-benz[g]indazole,methanesulfonate; 4,5-二氢-3-(4-吡啶基)-2H-苯并[g]吲唑甲烷磺酸盐

Database IDs

• CAS Number: 80997-85-9
• EC Number: 279-645-7
• MDL Number: MFCD00013147
• PubChem SID: 162231410
• PubChem CID: 9841020

CALCULATED PROPERTIES

• Acid pKa: 14.872594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1258683
• LogD (pH = 7.4): 3.2217653
• Log P: 3.2231765
• Molar Refractivity: 75.6466 cm^3
• Polarizability: 31.069841 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 °C (subl.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H17N3O3S