methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 16950
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c12c([nH]nc1CNC)CCCC2
• Canonical SMILES: CNCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C9H15N3/c1-10-6-9-7-4-2-3-5-8(7)11-12-9/h10H,2-6H2,1H3,(H,11,12)
• InChIKey: CPHCIYGRSFZNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine; Methyl-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-amine

Database IDs

• CAS Number: 883544-80-7
• MDL Number: MFCD06751696
• PubChem SID: 160980257
• PubChem CID: 3157469

CALCULATED PROPERTIES

• Acid pKa: 15.423626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5763277
• LogD (pH = 7.4): 0.13059801
• Log P: 1.1335984
• Molar Refractivity: 49.9849 cm^3
• Polarizability: 18.820757 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false