Basic information
- Name:
Glycine,N-(aminoiminomethyl)-N-methyl-, hydrochloride (1:1)
- Superlist Name:
- Creatine hydrochloride
- CAS No.:
17050-09-8
- Molecular Structure:
- Formula:
- C4H10ClN3O2
- Molecular Weight:
- 167.5941
- Synonyms:
- Creatine,monohydrochloride (8CI);Glycine, N-(aminoiminomethyl)-N-methyl-,monohydrochloride (9CI);Creatine hydrochloride;
- Boiling Point:
- 271.6 °C at 760 mmHg
- Flash Point:
- 118.1 °C
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Specification
The Glycine,N-(aminoiminomethyl)-N-methyl-, hydrochloride (1:1), with CAS registry number 17050-09-8, has the systematic name of N-carbamimidoyl-N-methylglycine hydrochloride (1:1). Besides this, it is also called Creatine hydrochloride. And the chemical formula of this chemical is C4H10ClN3O2.
Physical properties of Glycine,N-(aminoiminomethyl)-N-methyl-, hydrochloride (1:1): (1)ACD/LogP: -1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.36; (4)ACD/LogD (pH 7.4): -4.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.14 Å2; (13)Flash Point: 118.1 °C; (14)Enthalpy of Vaporization: 56.12 kJ/mol; (15)Boiling Point: 271.6 °C at 760 mmHg; (16)Vapour Pressure: 0.00178 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)CN(C(=[N@H])N)C
(2)InChI: InChI=1/C4H9N3O2.ClH/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H
(3)InChIKey: DGOAYHVIVJYHKU-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C4H9N3O2.ClH/c1-7(4(5)6)2-3(8)9;/h2H2,1H3,(H3,5,6)(H,8,9);1H
(5)Std. InChIKey: DGOAYHVIVJYHKU-UHFFFAOYSA-N