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1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-

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Name

1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro-

EINECS N/A
CAS No. 35404-50-3 Density 1.56 g/cm3
PSA 76.42000 LogP -0.72260
Solubility N/A Melting Point 322-326?C
Formula C5H9N3O2 Boiling Point 350 °C at 760 mmHg
Molecular Weight 143.145 Flash Point 165.5 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 35404-50-3 (CYCLOCREATINE) Hazard Symbols IrritantXi
Synonyms

1-Carboxymethyl-2-iminoimidazolidine;Cyclocreatine;

 

1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro- Synthetic route

420-04-2

CYANAMID

24123-14-6

N-(2-Aminoethyl)glycine

35404-50-3

1-carboxymethyl-2-iminoimidazolidine

Conditions
ConditionsYield
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
ConditionsYield
With sodium In water Product distribution / selectivity;
35404-50-3

1-carboxymethyl-2-iminoimidazolidine

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

Conditions
ConditionsYield
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
ConditionsYield
In ethanol; water for 0.0833333h;
144-62-7

oxalic acid

35404-50-3

1-carboxymethyl-2-iminoimidazolidine

cyclocreatine oxalate

Conditions
ConditionsYield
In ethanol; water for 0.0833333h;
98-11-3

benzenesulfonic acid

35404-50-3

1-carboxymethyl-2-iminoimidazolidine

cyclocreatine benzenesulfonate

Conditions
ConditionsYield
In dichloromethane; water for 0.166667h;

1H-Imidazole-1-aceticacid, 2-amino-4,5-dihydro- 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

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