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CAS No.: | 203626-75-9 |
---|---|
Name: | Isoquinoline-3-carboxylic Acid |
Molecular Structure: | |
Formula: | C10H9NO3 |
Molecular Weight: | 191.18 |
Synonyms: | 3-Isoquinolinecarboxylicacid, monohydrate (9CI);3-Isoquinolinecarboxylic acid hydrate;Isoquinoline-3-carboxylic acid hydrate; |
Density: | 1.339g/cm3 |
Melting Point: | 166-168 °C(lit.) |
Boiling Point: | 366.4 °C at 760 mmHg |
Flash Point: | 175.4 °C |
Hazard Symbols: | R36/37/38:; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26-37/39 |
PSA: | 50.19000 |
LogP: | 1.93300 |
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The 3-Isoquinolinecarboxylicacid, hydrate (1:1), with the CAS registry number 203626-75-9, is also known as 3-Isoquinolinecarboxylic acid hydrate. This chemical's molecular formula is C10H9NO3 and molecular weight is 191.18. What's more, its systematic name is Isoquinoline-3-carboxylic acid hydrate.
Physical properties of 3-Isoquinolinecarboxylicacid, hydrate (1:1) are: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -1.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Flash Point: 175.4 °C; (14)Enthalpy of Vaporization: 64.66 kJ/mol; (15)Boiling Point: 366.4 °C at 760 mmHg; (16)Vapour Pressure: 5.15E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ncc1ccccc1c2.O
(2)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
(3)InChIKey: IXFLTVWYYQIVRB-UHFFFAOYSA-N