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Basic Information
CAS No.: 32016-28-7
Name: BENZYL 5-AMINOPYRAZOLE-4-CARBOXYLATE
Article Data: 2
Molecular Structure:
Molecular Structure of 32016-28-7 (BENZYL 5-AMINOPYRAZOLE-4-CARBOXYLATE)
Formula: C11H11N3O2
Molecular Weight: 217.22
Synonyms: Pyrazole-4-carboxylicacid, 5-amino-, benzyl ester (8CI);3-Amino-1H-pyrazole-4-carboxylic acid benzylester;
Density: 1.342 g/cm3
Melting Point: 121-123 °C
Boiling Point: 449.5 °C at 760 mmHg
Flash Point: 225.6 °C
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: 36/37/38
Safety: 26-36
PSA: 81.00000
LogP: 1.93010
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Specification

The 1H-Pyrazole-4-carboxylicacid, 3-amino-, phenylmethyl ester, with the CAS registry number 32016-28-7, is also known as 5-Aminopyrazole-4-carboxylic acid benzyl ester. This chemical's molecular formula is C11H11N3O2 and molecular weight is 217.22. What's more, its systematic name is called Benzyl 5-amino-1H-pyrazole-4-carboxylate. It should be kept in a cold, dry and sealed place.

Physical properties about 1H-Pyrazole-4-carboxylicacid, 3-amino-, phenylmethyl ester are: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.67; (6)ACD/BCF (pH 7.4): 16.68; (7)ACD/KOC (pH 5.5): 260.79; (8)ACD/KOC (pH 7.4): 260.87; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 47.36 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 59.27 cm3; (15)Molar Volume: 161.8 cm3; (16)Surface Tension: 67.4 dyne/cm; (17)Density: 1.342 g/cm3; (18)Flash Point: 225.6 °C; (19)Enthalpy of Vaporization: 70.82 kJ/mol; (20)Boiling Point: 449.5 °C at 760 mmHg; (21)Vapour Pressure: 2.85E-08 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. 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(OCc1ccccc1)c2cnnc2N
(2) InChI: InChI=1/C11H11N3O2/c12-10-9(6-13-14-10)11(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14)
(3) InChIKey: QBEUXDWEKIOSIL-UHFFFAOYAB