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

• ChemBase ID: 286011
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c12C(C(Cc1cccc2)N)O.Cl
• Canonical SMILES: OC1C(N)Cc2c1cccc2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c10-8-5-6-3-1-2-4-7(6)9(8)11;/h1-4,8-9,11H,5,10H2;1H
• InChIKey: KNFDUVWKQCDJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,3-dihydro-1H-inden-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2,3-dihydro-1H-inden-1-ol hydrochloride
• Synonyms: 2-amino-2,3-dihydro-1H-inden-1-ol hydrochloride

Database IDs

• MDL Number: MFCD09026661
• PubChem SID: 180671542
• PubChem CID: 203118

CALCULATED PROPERTIES

• Acid pKa: 13.86959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3990235
• LogD (pH = 7.4): -1.3238679
• Log P: 0.5683349
• Molar Refractivity: 43.4737 cm^3
• Polarizability: 17.189144 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.43

Product Information

• Purity: 95%