5-(chloromethyl)quinolin-8-ol hydrochloride

• ChemBase ID: 55010
• Molecular Formular: C10H9Cl2NO
• Molecular Mass: 230.09056
• Monoisotopic Mass: 229.00611927
• SMILES: c12c(c(ccc2O)CCl)cccn1.Cl
• Canonical SMILES: ClCc1ccc(c2c1cccn2)O.Cl
• InChI: InChI=1S/C10H8ClNO.ClH/c11-6-7-3-4-9(13)10-8(7)2-1-5-12-10;/h1-5,13H,6H2;1H
• InChIKey: BDQGTRWOFVSOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)quinolin-8-ol hydrochloride
• IUPAC Traditional name: 5-(chloromethyl)quinolin-8-ol hydrochloride
• Synonyms: 5-(Chloromethyl)quinolin-8-ol hydrochloride; 5-(Chloromethyl)-8-hydroxyquinoline hydrochloride

Database IDs

• CAS Number: 4053-45-6; 10136-57-9
• MDL Number: MFCD01790514
• PubChem SID: 162059773
• PubChem CID: 12269596

CALCULATED PROPERTIES

• Acid pKa: 8.826651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3762045
• LogD (pH = 7.4): 2.3970757
• Log P: 2.4145772
• Molar Refractivity: 51.8271 cm^3
• Polarizability: 21.203657 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 2.639

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl