2',3'a,4',5',6',7'-hexahydrospiro[cyclohexane-1,3'-indazole]

• ChemBase ID: 229903
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: N1=C2C(C3(N1)CCCCC3)CCCC2
• Canonical SMILES: C1CCC2(CC1)NN=C1C2CCCC1
• InChI: InChI=1S/C12H20N2/c1-4-8-12(9-5-1)10-6-2-3-7-11(10)13-14-12/h10,14H,1-9H2
• InChIKey: PFVWRDDUHXEPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'a,4',5',6',7'-hexahydrospiro[cyclohexane-1,3'-indazole]
• IUPAC Traditional name: 2',3'a,4',5',6',7'-hexahydrospiro[cyclohexane-1,3'-indazole]
• Synonyms: 2',3'a,4',5',6',7'-Hexahydro-spiro[cyclohexane-1,3'-indazole]

Database IDs

• CAS Number: 22122-96-9
• MDL Number: MFCD02077563
• PubChem SID: 164285813
• PubChem CID: 319273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9069088
• LogD (pH = 7.4): 2.931564
• Log P: 2.9318876
• Molar Refractivity: 68.1078 cm^3
• Polarizability: 22.80653 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%