-
Name
3-Amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid
- EINECS
- CAS No. 59488-60-7
- Article Data2
- CAS DataBase
- Density 1.516 g/cm3
- Solubility
- Melting Point
- Formula C9H8N2O2S
- Boiling Point 440.2 °C at 760 mmHg
- Molecular Weight 208.241
- Flash Point 220 °C
- Transport Information
- Appearance
- Safety 24/25
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Amino-6-methylthieno[2,3-β]pyridine-2-carboxylic acid;
- PSA 104.45000
- LogP 2.46630
3-Amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid Specification
The systematic name of 3-Amino-6-methylthieno[2,3-β]pyridine-2-carboxylic acid is 3-amino-6-methylthieno[2,3-b]pyridine-2-carboxylic acid. With the CAS registry number 59488-60-7, it is also named as Thieno[2,3-β]pyridine-2-carboxylicacid, 3-amino-6-methyl-. In addition, its molecular formula is C9H8N2O2S and molecular weight is 208.24.
The other characteristics of 3-Amino-6-methylthieno[2,3-β]pyridine-2-carboxylic acid can be summarized as: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.62; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 70.67 Å2; (12)Index of Refraction: 1.76; (13)Molar Refractivity: 56.56 cm3; (14)Molar Volume: 137.3 cm3; (15)Polarizability: 22.42×10-24cm3; (16)Surface Tension: 82.5 dyne/cm; (17)Density: 1.516 g/cm3; (18)Flash Point: 220 °C; (19)Enthalpy of Vaporization: 73.49 kJ/mol; (20)Boiling Point: 440.2 °C at 760 mmHg; (21)Vapour Pressure: 1.59E-08 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c2sc1nc(ccc1c2N)C
(2)InChI: InChI=1/C9H8N2O2S/c1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h2-3H,10H2,1H3,(H,12,13)
(3)InChIKey: ZSZQAJUEIMYKCN-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C9H8N2O2S/c1-4-2-3-5-6(10)7(9(12)13)14-8(5)11-4/h2-3H,10H2,1H3,(H,12,13)
(5)Std. InChIKey: ZSZQAJUEIMYKCN-UHFFFAOYSA-N
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