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100114-41-8

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Basic Information
CAS No.: 100114-41-8
Name: 3-(2-AMINO-1,3-THIAZOL-4-YL)PROPANOIC ACID
Molecular Structure:
Molecular Structure of 100114-41-8 (3-(2-AMINO-1,3-THIAZOL-4-YL)PROPANOIC ACID)
Formula: C6H8N2O2S
Molecular Weight: 172.208
Synonyms: 4-Thiazolepropionicacid, 2-amino- (6CI);NSC 18510;
Density: 1.454 g/cm3
Boiling Point: 395.8 °C at 760 mmHg
Flash Point: 193.2 °C
PSA: 104.45000
LogP: 1.32370
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Specification

The 4-Thiazolepropanoicacid, 2-amino- is the organic compound with the formula C6H8N2O2S. With the CAS registry number 100114-41-8, its systematic name is 3-(2-amino-1,3-thiazol-4-yl)propanoic acid.

Physical properties of 4-Thiazolepropanoicacid, 2-amino-: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 3; (8)Index of Refraction: 1.641; (9)Molar Refractivity: 42.71 cm3; (10)Molar Volume: 118.3 cm3; (11)Surface Tension: 75.2 dyne/cm; (12)Density: 1.454 g/cm3; (13)Flash Point: 193.2 °C; (14)Enthalpy of Vaporization: 68.13 kJ/mol; (15)Boiling Point: 395.8 °C at 760 mmHg; (16)Vapour Pressure: 5.65E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1nc(sc1)N
(2)InChI: InChI=1/C6H8N2O2S/c7-6-8-4(3-11-6)1-2-5(9)10/h3H,1-2H2,(H2,7,8)(H,9,10)
(3)InChIKey: VJYCHPGHOKIDDH-UHFFFAOYAP