methyl octahydro-1H-indole-2-carboxylate hydrochloride

• ChemBase ID: 257214
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1C(C(=O)OC)CC2C1CCCC2.Cl
• Canonical SMILES: COC(=O)C1CC2C(N1)CCCC2.Cl
• InChI: InChI=1S/C10H17NO2.ClH/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9;/h7-9,11H,2-6H2,1H3;1H
• InChIKey: AJVPKXUASPJHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octahydro-1H-indole-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl octahydro-1H-indole-2-carboxylate hydrochloride
• Synonyms: methyl octahydro-1H-indole-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11099622
• PubChem SID: 164313124
• PubChem CID: 42937516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9279011
• LogD (pH = 7.4): 0.78362197
• Log P: 1.3336656
• Molar Refractivity: 49.0466 cm^3
• Polarizability: 19.986265 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%