sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

• ChemBase ID: 255978
• Molecular Formular: C14H13N2NaO2
• Molecular Mass: 264.25499
• Monoisotopic Mass: 264.08747195
• SMILES: n1(c(c2c(n1)CCCC2)C(=O)[O-])c1ccccc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1c2CCCCc2nn1c1ccccc1.[Na+]
• InChI: InChI=1S/C14H14N2O2.Na/c17-14(18)13-11-8-4-5-9-12(11)15-16(13)10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2,(H,17,18);/q;+1/p-1
• InChIKey: DUFLRIMCWWKSRR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
• IUPAC Traditional name: sodium 2-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylate
• Synonyms: sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

Database IDs

• MDL Number: MFCD10686699
• PubChem SID: 164311888
• PubChem CID: 42956124

CALCULATED PROPERTIES

• Acid pKa: 3.4937823
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.958377
• LogD (pH = 7.4): -0.41647172
• Log P: 2.9628186
• Molar Refractivity: 79.4489 cm^3
• Polarizability: 26.12125 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.949

Product Information

• Purity: 95%