3-[(7-chloroquinolin-4-yl)amino]phenol hydrochloride

• ChemBase ID: 51471
• Molecular Formular: C15H12Cl2N2O
• Molecular Mass: 307.17458
• Monoisotopic Mass: 306.03266837
• SMILES: c12c(Nc3cc(O)ccc3)ccnc1cc(cc2)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2Nc1cccc(c1)O.Cl
• InChI: InChI=1S/C15H11ClN2O.ClH/c16-10-4-5-13-14(6-7-17-15(13)8-10)18-11-2-1-3-12(19)9-11;/h1-9,19H,(H,17,18);1H
• InChIKey: CFDLXKULBJIEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(7-chloroquinolin-4-yl)amino]phenol hydrochloride
• IUPAC Traditional name: 3-[(7-chloroquinolin-4-yl)amino]phenol hydrochloride
• Synonyms: 3-[(7-Chloroquinolin-4-yl)amino]phenol hydrochloride

Database IDs

• CAS Number: 154179-39-2
• MDL Number: MFCD14155833
• PubChem SID: 162056234
• PubChem CID: 24884898

CALCULATED PROPERTIES

• Acid pKa: 9.700472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0218484
• LogD (pH = 7.4): 3.824995
• Log P: 3.8713057
• Molar Refractivity: 75.2512 cm^3
• Polarizability: 30.147148 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 275 °C; > 275°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%