methyl isoquinoline-3-carboxylate

• ChemBase ID: 79375
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(cc2c(c1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
• InChIKey: ZBCGBIZQNMVMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl isoquinoline-3-carboxylate
• IUPAC Traditional name: methyl isoquinoline-3-carboxylate
• Synonyms: 3-(Methoxycarbonyl)isoquinoline; Methyl isoquinoline-3-carboxylate; Isoquinoline-3-carboxylic acid methyl ester; Methyl isoquinoline-3-carboxylate; Isoquinoline-3-carboxylic acid methyl ester; Methyl 3-isoquinolinecarboxylate; 异喹啉-3-羧酸甲酯; 异喹啉-3-甲酸甲酯

Database IDs

• CAS Number: 27104-73-0
• EC Number: 000-000-0
• MDL Number: MFCD00075138
• Beilstein Number: 473630
• PubChem SID: 162044138; 24860553
• PubChem CID: 725374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9341197
• LogD (pH = 7.4): 1.9343742
• Log P: 1.9343774
• Molar Refractivity: 52.0046 cm^3
• Polarizability: 21.377996 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 85-86°C; 86-88 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

Sigma Aldrich - 338559

Packaging
1 g in glass bottle