| Identification | |
| Name: | 1,3(2H)-Pyridazinedicarboxylicacid, tetrahydro-, 1-(phenylmethyl) ester, (3S)- |
| Synonyms: | 1,3(2H)-Pyridazinedicarboxylicacid, tetrahydro-, 1-(phenylmethyl) ester, (S)-;(S)-Tetrahydro-1,3(2H)-pyridazinedicarboxylic acid 1-(phenylmethyl) ester;(S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid; |
| CAS: | 65632-62-4 |
| Molecular Formula: | C13H16N2O4 |
| Molecular Weight: | 264.28 |
| 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)/t11-/m0/s1 |
| Molecular Structure: |  |
| Properties | |
| Melting Point: | 168-169 oC |
| Boiling Point: | 440 oC |
| Density: | 1.294 |
| Refractive index: | 1.569 |
| Specification: |
The IUPAC name of (S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid is (3S)-1-phenylmethoxycarbonyldiazinane-3-carboxylic acid. With the CAS registry number 65632-62-4, it is also named as 1,3(2H)-Pyridazinedicarboxylicacid, tetrahydro-, 1-(phenylmethyl) ester, (S)-. In addition, its molecular formula is C13H16N2O4 and molecular weight is 264.28. The other characteristics of (S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid can be summarized as: (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)Density: 1.295 g/cm3; (19)Flash Point: 220.011 °C; (20)Melting point: 168-169 °C; (21)Enthalpy of Vaporization: 73.489 kJ/mol; (22)Boiling Point: 440.176 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C. People can use the following data to convert to the molecule structure. |
| Safety Data | |
 |
|
