5,7-dichloro-2-methylquinolin-8-ol

• ChemBase ID: 92032
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: n1c(ccc2c(cc(c(c12)O)Cl)Cl)C
• Canonical SMILES: Cc1ccc2c(n1)c(O)c(cc2Cl)Cl
• InChI: InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
• InChIKey: GPTXWRGISTZRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2-methylquinolin-8-ol
• IUPAC Traditional name: sterosan; chlorquinaldol
• Synonyms: 5,7-Dichloro-2-methyl-8-quinolinol; 5,7-Dichloro-8-quinaldinol; 5,7-Dichloro-8-hydroxy-2-methylquinoline; BCM; 5,7-Dichloro-8-hydroxyquinaldine; 5,7-Dichloro-2-methylquinolin-8-ol; Chlorquinaldol; 5,7-Dichloro-8-hydroxy-2-methylquinoline; Chlorquinaldol; 氯喹那多; 5,7-二氯-8-羟基-2-甲基喹啉; 5,7-二氯-2-甲基-8-羟基喹啉; 5,7-二氯-8-羟基喹哪啶

Database IDs

• CAS Number: 72-80-0
• EC Number: 200-789-3
• MDL Number: MFCD00023984
• Beilstein Number: 156683
• PubChem SID: 24847966; 24893930; 24862026; 162078730
• PubChem CID: 6301
• ATC CODE: R02AA11; D08AH02; G01AC03; P01AA04
• CHEMBL: 224325
• Chemspider ID: 6062
• KEGG ID: D07208
• Wikipedia Title: Chlorquinaldol

CALCULATED PROPERTIES

• Acid pKa: 6.9858327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1179976
• LogD (pH = 7.4): 2.5990152
• Log P: 3.1667948
• Molar Refractivity: 56.1613 cm^3
• Polarizability: 23.078865 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °C (dec.)(lit.); 108-112(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: VC5600000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥96.0% (NT); 98%
• Grade: purum
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C10H7Cl2NO

DETAILS

Sigma Aldrich - 130532

Packaging
10 g in glass bottle