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300831-03-2

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Basic Information
CAS No.: 300831-03-2
Name: 4-CARBOXY-2-ISOPROPYLAMINOTHIAZOLE HYDROBROMIDE
Article Data: 6
Molecular Structure:
Molecular Structure of 300831-03-2 (4-CARBOXY-2-ISOPROPYLAMINOTHIAZOLE HYDROBROMIDE)
Formula: C7H10N2O2S.HBr
Molecular Weight: 267.147
Synonyms: 4-Thiazolecarboxylicacid, 2-[(1-methylethyl)amino]-, monohydrobromide (9CI);2-(propan-2-ylamino)-1,3-thiazole-4-carboxylic acid hydrobromide (1:1);4-CARBOXY-2-ISOPROPYLAMINOTHIAZOLE HYDROBROMIDE;
Melting Point: 191-192 °C(Solv: ethyl ether (60-29-7))
Boiling Point: 336.3 °C at 760 mmHg
Flash Point: 157.2 °C
PSA: 90.46000
LogP: 2.69270
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Specification

The 4-Carboxy-2-isopropylaminothiazole hydrobromide, with the CAS registry number 300831-03-2, has the systematic name of 2-(propan-2-ylamino)-1,3-thiazole-4-carboxylic acid hydrobromide (1:1). And the molecular formula of the chemical is C7H10N2O2S.HBr.

The characteristics of 4-Carboxy-2-isopropylaminothiazole hydrobromide are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 70.67 Å2; (7)Flash Point: 157.2 °C; (8)Enthalpy of Vaporization: 61.16 kJ/mol; (9)Boiling Point: 336.3 °C at 760 mmHg; (10)Vapour Pressure: 4.45E-05 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Br.O=C(O)c1nc(sc1)NC(C)C
(2)InChI: InChI=1/C7H10N2O2S.BrH/c1-4(2)8-7-9-5(3-12-7)6(10)11;/h3-4H,1-2H3,(H,8,9)(H,10,11);1H
(3)InChIKey: YIKHDVKRCMAELL-UHFFFAOYAT