5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid hydrochloride

• ChemBase ID: 274506
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C1(c2c(CCCC1)cccc2)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)C1(N)CCCCc2c1cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c13-12(11(14)15)8-4-3-6-9-5-1-2-7-10(9)12;/h1-2,5,7H,3-4,6,8,13H2,(H,14,15);1H
• InChIKey: UHYFKZRLDRSNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-amino-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid hydrochloride
• Synonyms: 5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18917262
• PubChem SID: 164330416
• PubChem CID: 54593206

CALCULATED PROPERTIES

• Acid pKa: 2.337947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.023242794
• LogD (pH = 7.4): -0.030255646
• Log P: -0.023274913
• Molar Refractivity: 57.4386 cm^3
• Polarizability: 22.600294 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%