isoquinoline-3-carboxylic acid hydrate

• ChemBase ID: 74138
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: n1cc2ccccc2cc1C(=O)O.O
• Canonical SMILES: OC(=O)c1ncc2c(c1)cccc2.O
• InChI: InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
• InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-3-carboxylic acid hydrate
• IUPAC Traditional name: isoquinoline-3-carboxylic acid hydrate
• Synonyms: 3-Isoquinolinecarboxylic acid hydrate; Isoquinoline-3-carboxylic acid hydrate; Isoquinoline-3-carboxylic acid hydrate; Isoquinoline-3-carboxylic acid hydrate 97%; 3-异喹啉甲酸 水合物; 水合异喹啉-3-甲酸

Database IDs

• CAS Number: 207399-25-5; 203626-75-9
• EC Number: 000-000-0
• MDL Number: MFCD00167216
• Beilstein Number: 125548
• PubChem SID: 162039057; 24860551
• PubChem CID: 2736704

CALCULATED PROPERTIES

• Acid pKa: 1.0540893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.045088734
• LogD (pH = 7.4): -1.3172334
• Log P: 0.30144936
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.272621 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C(lit.); 166-168°C; 169-170°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• 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: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C10H7NO2 · xH2O

DETAILS

Sigma Aldrich - 338540

Packaging
1 g in glass bottle
250 mg in glass bottle