3-amino-5-methoxy-2,3-dihydro-1H-inden-1-one hydrochloride

• ChemBase ID: 88478
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: O=C1c2c(cc(cc2)OC)C(C1)N.Cl
• Canonical SMILES: COc1ccc2c(c1)C(N)CC2=O.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c1-13-6-2-3-7-8(4-6)9(11)5-10(7)12;/h2-4,9H,5,11H2,1H3;1H
• InChIKey: NLVNWEQSTNQMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxy-2,3-dihydro-1H-inden-1-one hydrochloride
• IUPAC Traditional name: 3-amino-5-methoxy-2,3-dihydroinden-1-one hydrochloride
• Synonyms: 3-Amino-2,3-dihydro-5-methoxy-1H-inden-1-one hydrochloride; 3-Amino-5-methoxyindan-1-one hydrochloride

Database IDs

• PubChem SID: 162104596
• PubChem CID: 390200

CALCULATED PROPERTIES

• Acid pKa: 15.195645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.366737
• LogD (pH = 7.4): -0.960902
• Log P: 0.49709934
• Molar Refractivity: 49.2079 cm^3
• Polarizability: 19.212234 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant