tert-butyl 7-amino-1H-indazole-1-carboxylate

• ChemBase ID: 78316
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: n1(ncc2cccc(c12)N)C(=O)OC(C)(C)C
• Canonical SMILES: Nc1cccc2c1n(nc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15N3O2/c1-12(2,3)17-11(16)15-10-8(7-14-15)5-4-6-9(10)13/h4-7H,13H2,1-3H3
• InChIKey: HNOIGXWKRHPKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-amino-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-aminoindazole-1-carboxylate
• Synonyms: tert-Butyl 7-amino-1H-indazole-1-carboxylate; 7-Amino-1H-indazole, N1-BOC protected

Database IDs

• CAS Number: 173459-53-6
• PubChem SID: 162043085
• PubChem CID: 19063674

CALCULATED PROPERTIES

• Acid pKa: 19.535358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4602196
• LogD (pH = 7.4): 1.4604388
• Log P: 1.4604416
• Molar Refractivity: 65.473 cm^3
• Polarizability: 25.739136 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold