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

• ChemBase ID: 24778
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C1(=O)c2c(C(C1)N)cccc2.Cl
• Canonical SMILES: O=C1CC(c2c1cccc2)N.Cl
• InChI: InChI=1S/C9H9NO.ClH/c10-8-5-9(11)7-4-2-1-3-6(7)8;/h1-4,8H,5,10H2;1H
• InChIKey: XPLMUHLYLOBJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3-dihydro-1H-inden-1-one hydrochloride
• IUPAC Traditional name: 3-amino-2,3-dihydroinden-1-one hydrochloride
• Synonyms: 3-amino-2,3-dihydro-1H-inden-1-one hydrochloride; 3-Aminoindan-1-one hydrochloride

Database IDs

• CAS Number: 152605-34-0
• MDL Number: MFCD11845790
• PubChem SID: 160988085
• PubChem CID: 390198

CALCULATED PROPERTIES

• Acid pKa: 15.150697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.232428
• LogD (pH = 7.4): -0.87558985
• Log P: 0.6547706
• Molar Refractivity: 42.7447 cm^3
• Polarizability: 16.699793 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.48

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%