1,2,3,5,6,7-hexahydro-s-indacen-4-amine

• ChemBase ID: 169701
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1(c2c(cc3c1CCC3)CCC2)N
• Canonical SMILES: Nc1c2CCCc2cc2c1CCC2
• InChI: InChI=1S/C12H15N/c13-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12/h7H,1-6,13H2
• InChIKey: WVCORPDIFAZDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5,6,7-hexahydro-s-indacen-4-amine
• IUPAC Traditional name: 1,2,3,5,6,7-hexahydro-s-indacen-4-amine
• Synonyms: s-Hydrindacen-4-amine; 1,2,3,5,6,7-Hexahydro-S-5-indacen-4yl-amine

Database IDs

• CAS Number: 63089-56-5
• PubChem SID: 162263833
• PubChem CID: 11252285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.137261
• LogD (pH = 7.4): 3.1594012
• Log P: 3.1596909
• Molar Refractivity: 56.5208 cm^3
• Polarizability: 20.767721 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 82-84°C

DETAILS

Toronto Research Chemicals - H294050

A useful synthetic intermediate.