isoquinoline-1-carboxylic acid

• ChemBase ID: 34702
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1(C(=O)O)c2c(ccn1)cccc2
• Canonical SMILES: OC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
• InChIKey: XAAKCCMYRKZRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-1-carboxylic acid
• IUPAC Traditional name: isoquinoline-1-carboxylic acid
• Synonyms: 1-Isoquinolinecarboxylic acid; Isoquinoline-1-carboxylic acid; Isoquinoline-1-carboxylic acid; 1-Carboxyisoquinoline; 异喹啉-1-羧酸; 异喹啉-1-甲酸

Database IDs

• CAS Number: 486-73-7
• EC Number: 207-639-6
• MDL Number: MFCD00006901
• Beilstein Number: 129177
• PubChem SID: 24881179; 160998009; 24848839
• PubChem CID: 68092

CALCULATED PROPERTIES

• Acid pKa: 0.90058106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05113398
• LogD (pH = 7.4): -1.1619765
• Log P: 0.18424273
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.274794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 164 °C (dec.)(lit.); ca 165°C dec.
• Hydrophobicity(logP): 2.393

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T); 95%; 97%; 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C10H7NO2

DETAILS

Sigma Aldrich - 150134

Packaging
5, 25 g in glass bottle