6-methyl-1,2,3,5-tetrahydro-s-indacene

• ChemBase ID: 294923
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: CC1=Cc2c(C1)cc1CCCc1c2
• Canonical SMILES: CC1=Cc2c(C1)cc1c(c2)CCC1
• InChI: InChI=1S/C13H14/c1-9-5-12-7-10-3-2-4-11(10)8-13(12)6-9/h5,7-8H,2-4,6H2,1H3
• InChIKey: AHMSERHYRMNFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,3,5-tetrahydro-s-indacene
• IUPAC Traditional name: 2-methyl-1,5,6,7-tetrahydro-s-indacene
• Synonyms: 6-Methyl-1,2,3,5-tetrahydro-s-indacene

Database IDs

• CAS Number: 202667-45-6
• MDL Number: MFCD06797424
• PubChem SID: 180680454
• PubChem CID: 10953964

CALCULATED PROPERTIES

• Acid pKa: 18.993614
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9527564
• LogD (pH = 7.4): 3.9527564
• Log P: 3.9527564
• Molar Refractivity: 57.219 cm^3
• Polarizability: 21.506783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%