methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate

• ChemBase ID: 141728
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: COC(=O)c1c(c2ccccc2c(n1)Cl)O
• Canonical SMILES: COC(=O)c1nc(Cl)c2c(c1O)cccc2
• InChI: InChI=1S/C11H8ClNO3/c1-16-11(15)8-9(14)6-4-2-3-5-7(6)10(12)13-8/h2-5,14H,1H3
• InChIKey: JCLXQWPJRSUMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate
• IUPAC Traditional name: methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate
• Synonyms: Methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate; methyl 1-chloro-4-hydroxyisoquinoline-3-carboxylate; 1-氯-4-羟基异喹啉-3-羧酸甲酯

Database IDs

• CAS Number: 223388-20-3
• MDL Number: MFCD11656060
• PubChem SID: 162235962
• PubChem CID: 18698155

CALCULATED PROPERTIES

• Acid pKa: 8.741211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1047907
• LogD (pH = 7.4): 3.086151
• Log P: 3.1050339
• Molar Refractivity: 59.8516 cm^3
• Polarizability: 23.920153 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C; 164-168 °C
• Hydrophobicity(logP): 3.018

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H8ClNO3

DETAILS

Sigma Aldrich - 697001

Packaging
1 g in glass bottle