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Thieno[3,2-c]pyridine-2-carboxylicacid, 4,5,6,7-tetrahydro-

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Name

Thieno[3,2-c]pyridine-2-carboxylicacid, 4,5,6,7-tetrahydro-

EINECS N/A
CAS No. 116118-98-0 Density 1.364 g/cm3
PSA 77.57000 LogP 1.42080
Solubility N/A Melting Point 277 °C (decomp)
Formula C8H9NO2S Boiling Point 401.607 °C at 760 mmHg
Molecular Weight 183.231 Flash Point 196.685 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 116118-98-0 (4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid) Hazard Symbols N/A
Synonyms

4,5,6,7-Tetrahydrothieno[3,2-c]pyridine-2-carboxylicacid;

 

Thieno[3,2-c]pyridine-2-carboxylicacid, 4,5,6,7-tetrahydro- Specification

The Thieno[3,2-c]pyridine-2-carboxylicacid, 4,5,6,7-tetrahydro-, with its CAS registry number 116118-98-0, has the IUPAC name of 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid. With the molecular foumula of C8H9NO2S, its formula weight is 183.22.

The characteristics of Thieno[3,2-c]pyridine-2-carboxylicacid, 4,5,6,7-tetrahydro- are as follows: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 77.57 Å2; (11)Index of Refraction: 1.619; (12)Molar Refractivity: 47.09 cm3; (13)Molar Volume: 134.305 cm3; (14)Polarizability: 18.668×10-24cm3; (15)Surface Tension: 58.603 dyne/cm; (16)Density: 1.364 g/cm3; (17)Flash Point: 196.685 °C; (18)Enthalpy of Vaporization: 68.823 kJ/mol; (19)Boiling Point: 401.607 °C at 760 mmHg; (20)Exact Mass: 183.035399; (21)MonoIsotopic Mass: 183.035399; (22)Topological Polar Surface Area: 77.6; (23)Heavy Atom Count: 12; (24)Complexity: 198; (25)Covalently-Bonded Unit Count: 1; (26)Feature 3D Donor Count: 1; (27)Feature 3D Anion Count: 1; (28)Feature 3D Cation Count: 1; (29)Feature 3D Ring Count: 2.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1CNCC2=C1SC(=C2)C(=O)O
(2)InChI: InChI=1S/C8H9NO2S/c10-8(11)7-3-5-4-9-2-1-6(5)12-7/h3,9H,1-2,4H2,(H,10,11)
(3)InChIKey: OEYJTWUFGQRSOD-UHFFFAOYSA-N 

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