Name: Tetrahydro-1,3(2H)-pyridazinedicarboxylic acid 1-(phenylmethyl) ester
SKU: 72120-54-8

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Basic Information

Molecular Structure:
CAS No.:	72120-54-8
Name:	Tetrahydro-1,3(2H)-pyridazinedicarboxylic acid 1-(phenylmethyl) ester
Article Data:	4

Formula:	C₁₃H₁₆N₂O₄
Molecular Weight:	264.281
Synonyms:	1,3(2H)-Pyridazinedicarboxylicacid, tetrahydro-, 1-(phenylmethyl) ester, (?à)-;1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylicacid;
Density:	1.294g/cm³
Boiling Point:	440.176 °C at 760 mmHg
Flash Point:	220.011 °C
PSA:	78.87000
LogP:	1.64350

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Specification

The 1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid, with CAS registry number 72120-54-8, has the systematic name of 1-[(benzyloxy)carbonyl]hexahydropyridazine-3-carboxylic acid. And the chemical formula of this chemical is C₁₃H₁₆N₂O₄.

Physical properties about this chemical are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.87 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 66.907 cm3; (15)Molar Volume: 204.113 cm³; (16)Polarizability: 26.524×10^-24cm³; (17)Surface Tension: 54.605 dyne/cm; (18)Enthalpy of Vaporization: 73.489 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2NC(C(=O)O)CCC2
(2)InChI: InChI=1/C13H16N2O4/c16-12(17)11-7-4-8-15(14-11)13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)
(3)InChIKey: ZYBMAAOZXXKYTG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C13H16N2O4/c16-12(17)11-7-4-8-15(14-11)13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,16,17)
(5)Std. InChIKey: ZYBMAAOZXXKYTG-UHFFFAOYSA-N