octahydro-1H-indole

• ChemBase ID: 89260
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: N1CCC2C1CCCC2
• Canonical SMILES: C1CCC2C(C1)NCC2
• InChI: InChI=1S/C8H15N/c1-2-4-8-7(3-1)5-6-9-8/h7-9H,1-6H2
• InChIKey: PDELQDSYLBLPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-indole
• IUPAC Traditional name: octahydro-indole
• Synonyms: Perhydro-1H-indole; Octahydro-1H-indole

Database IDs

• CAS Number: 4375-14-8
• MDL Number: MFCD00012080
• PubChem SID: 162076142
• PubChem CID: 107275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7435774
• LogD (pH = 7.4): -1.6980721
• Log P: 1.4978321
• Molar Refractivity: 38.4476 cm^3
• Polarizability: 15.551486 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C
• Flash Point: 59°C
• Hydrophobicity(logP): 1.808

Safety Information

• Storage Warning: Flammable/Harmful/Irritant

Product Information

• Purity: 95%