CAS No.35404-50-3,CYCLOCREATINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	35404-50-3
Name:	CYCLOCREATINE

Formula:	C₅H₉N₃O₂
Molecular Weight:	143.145
Synonyms:	1-Carboxymethyl-2-iminoimidazolidine;Cyclocreatine;
Density:	1.56 g/cm³
Melting Point:	322-326?C
Boiling Point:	350 °C at 760 mmHg
Flash Point:	165.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	76.42000
LogP:	-0.72260

Synthetic route

: 420-04-2
CYANAMID

: 24123-14-6
N-(2-Aminoethyl)glycine

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

Conditions

Conditions	Yield
In water at 70℃; for 27.5h; Temperature;	58%

: 63784-10-1
1-carboxymethyl-3-benzyl-2-iminoimidazolidine

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

Conditions

Conditions	Yield
With sodium In water Product distribution / selectivity;

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

: dilithium 1-carboxymethyl-3-phosphono-2-iminoimidazolidine

Conditions

Conditions	Yield
Stage #1: 1-carboxymethyl-2-iminoimidazolidine With lithium hydroxide; trichlorophosphate for 2h; Heating / reflux; Stage #2: With hydrogenchloride In water Product distribution / selectivity;
Stage #1: 1-carboxymethyl-2-iminoimidazolidine With lithium hydroxide; water; trichlorophosphate In water at -20 - 0℃; for 2h; Stage #2: With hydrogenchloride In water pH=7.2; Product distribution / selectivity;

: 110-16-7
maleic acid

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

: cyclocreatine maleate

Conditions

Conditions	Yield
In ethanol; water for 0.0833333h;

: 144-62-7
oxalic acid

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

: cyclocreatine oxalate

Conditions

Conditions	Yield
In ethanol; water for 0.0833333h;

: 98-11-3
benzenesulfonic acid

: 35404-50-3
1-carboxymethyl-2-iminoimidazolidine

: cyclocreatine benzenesulfonate

Conditions

Conditions	Yield
In dichloromethane; water for 0.166667h;

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Specification

The 1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-, with the CAS registry number 35404-50-3, is also known as Cyclocreatine. It belongs to the product categories of Heterocyclic Compounds; Heterocycles; Inhibitors. This chemical's molecular formula is C₅H₉N₃O₂ and molecular weight is 143.14. What's more, its IUPAC name is 2-(2-Amino-4,5-dihydroimidazol-1-yl)acetic acid. Its classification code is Antineoplastic Agents.

Physical properties about 1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-: (1)ACD/LogP: -2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.57; (4)ACD/LogD (pH 7.4): -4.59; (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)#Hbond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.14 Å²; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 33.66 cm³; (15)Molar Volume: 91.2 cm³; (16)Surface Tension: 71.2 dyne/cm; (17)Density: 1.56 g/cm³; (18)Flash Point: 165.5 °C; (19)Enthalpy of Vaporization: 65.32 kJ/mol; (20)Boiling Point: 350 °C at 760 mmHg; (21)Vapour Pressure: 7.83E-06 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN1C(=N/CC1)\N
(2) InChI: InChI=1/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)
(3) InChIKey: AMHZIUVRYRVYBA-UHFFFAOYAM