N-(1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-chloroacetamide hydrochloride

• ChemBase ID: 272678
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: c12c(n(nc1)C(C)(C)C)CCCC2NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)NC1CCCc2c1cnn2C(C)(C)C.Cl
• InChI: InChI=1S/C13H20ClN3O.ClH/c1-13(2,3)17-11-6-4-5-10(9(11)8-15-17)16-12(18)7-14;/h8,10H,4-7H2,1-3H3,(H,16,18);1H
• InChIKey: SGEGHSUCNADNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-chloroacetamide hydrochloride
• IUPAC Traditional name: N-(1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl)-2-chloroacetamide hydrochloride
• Synonyms: N-(1-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-2-chloroacetamide hydrochloride

Database IDs

• MDL Number: MFCD18380741
• PubChem SID: 164328588
• PubChem CID: 50988063

CALCULATED PROPERTIES

• Acid pKa: 11.714052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6897484
• LogD (pH = 7.4): 1.6898903
• Log P: 1.6899109
• Molar Refractivity: 83.6507 cm^3
• Polarizability: 27.718845 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.658

Product Information

• Purity: 95%