5,5,7,7-tetramethyl-1H,5H,6H,7H-cyclopenta[f]indazol-4-amine

• ChemBase ID: 77854
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: Nc1c2c(cc3c1C(C)(C)CC3(C)C)[nH]nc2
• Canonical SMILES: Nc1c2cn[nH]c2cc2c1C(C)(C)CC2(C)C
• InChI: InChI=1S/C14H19N3/c1-13(2)7-14(3,4)11-9(13)5-10-8(12(11)15)6-16-17-10/h5-6H,7,15H2,1-4H3,(H,16,17)
• InChIKey: IOJZKUQKQPKIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,7,7-tetramethyl-1H,5H,6H,7H-cyclopenta[f]indazol-4-amine
• IUPAC Traditional name: 5,5,7,7-tetramethyl-1H,6H-cyclopenta[f]indazol-4-amine
• Synonyms: 1,5,6,7-Tetrahydro-5,5,7,7-tetramethylcyclopenta[f]indazol-4-amine; 4-Amino-1,5,6,7-tetrahydro-5,5,7,7-tetramethylcyclopenta[f]indazole; 5,5,7,7-tetramethyl-1,5,6,7-tetrahydrocyclopenta[f]indazol-4-amine

Database IDs

• CAS Number: 1174064-61-9
• MDL Number: MFCD11109513
• PubChem SID: 162042700
• PubChem CID: 45594317

CALCULATED PROPERTIES

• Acid pKa: 14.610499
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6486392
• LogD (pH = 7.4): 2.6491926
• Log P: 2.6491997
• Molar Refractivity: 71.7021 cm^3
• Polarizability: 27.815126 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH