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| CAS No.: | 56387-08-7 |
|---|---|
| Name: | 3-Thiophenecarboxylicacid,2-amino-(9CI) |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C5H5NO2S |
| Molecular Weight: | 143.166 |
| Synonyms: | 2-Amino-thiophene-3-carboxylic acid;2-aminothiophene-3-carboxylic acid;3-thiophenecarboxylic acid, 2-amino-;2-Amino-3-thiophenecarboxylic acid;2-Amino-thiophene-3-carboxylic acid; |
| Density: | 1.527 g/cm3 |
| Boiling Point: | 347.083 °C at 760 mmHg |
| Flash Point: | 163.71 °C |
| PSA: | 91.56000 |
| LogP: | 1.60970 |
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Specification
The 3-Thiophenecarboxylicacid,2-amino-(9CI), with the CAS registry number 56387-08-7, has the systematic name and IUPAC name of 2-aminothiophene-3-carboxylic acid. It belongs to the product category of Amino acid. And the molecular formula of the chemical is C5H5NO2S.
The characteristics of 3-Thiophenecarboxylicacid,2-amino-(9CI) are as followings: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.628; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.178; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.56 Å2; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 35.803 cm3; (15)Molar Volume: 93.723 cm3; (16)Polarizability: 14.194×10-24cm3; (17)Surface Tension: 77.851 dyne/cm; (18)Density: 1.527 g/cm3; (19)Flash Point: 163.71 °C; (20)Enthalpy of Vaporization: 62.404 kJ/mol; (21)Boiling Point: 347.083 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1csc(c1C(=O)O)N
(2)InChI: InChI=1/C5H5NO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,6H2,(H,7,8)
(3)InChIKey: OHMLBZKIUZTEOC-UHFFFAOYAJ