1-{6'-amino-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-1'-yl}ethan-1-one

• ChemBase ID: 68279
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C(=O)(C)N1CC2(CC2)c2ccc(cc12)N
• Canonical SMILES: CC(=O)N1CC2(c3c1cc(N)cc3)CC2
• InChI: InChI=1S/C12H14N2O/c1-8(15)14-7-12(4-5-12)10-3-2-9(13)6-11(10)14/h2-3,6H,4-5,7,13H2,1H3
• InChIKey: ZWPDDGOGZRNKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6'-amino-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-1'-yl}ethan-1-one
• IUPAC Traditional name: 1-{6'-amino-2'H-spiro[cyclopropane-1,3'-indole]-1'-yl}ethanone
• Synonyms: 1-(6'-Aminospiro[cyclopropane-1,3'-indolin]-1'-yl)ethanone

Database IDs

• CAS Number: 645419-13-2
• MDL Number: MFCD13195332
• PubChem SID: 162034011
• PubChem CID: 23577226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5553956
• LogD (pH = 7.4): 0.56510735
• Log P: 0.5652326
• Molar Refractivity: 59.1144 cm^3
• Polarizability: 22.250463 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%