1-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylic acid hydrochloride

• ChemBase ID: 245690
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1(c2c(CC1)cccc2)(C(=O)O)CN.Cl
• Canonical SMILES: NCC1(CCc2c1cccc2)C(=O)O.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c12-7-11(10(13)14)6-5-8-3-1-2-4-9(8)11;/h1-4H,5-7,12H2,(H,13,14);1H
• InChIKey: BQGDDXWQKMSCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-2,3-dihydroindene-1-carboxylic acid hydrochloride
• Synonyms: 1-(aminomethyl)-2,3-dihydro-1H-indene-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD23144121
• PubChem SID: 164301600
• PubChem CID: 71757770

CALCULATED PROPERTIES

• Acid pKa: 3.7861426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89732605
• LogD (pH = 7.4): -0.8917997
• Log P: -0.8911537
• Molar Refractivity: 53.1123 cm^3
• Polarizability: 20.836403 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.142

Product Information

• Purity: 95%