CAS No.65632-62-4,(S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	65632-62-4
Name:	(S)-1-(Benzyloxycarbonyl)hexahydropyridazine-3-carboxylic acid
Article Data:	5

Formula:	C₁₃H₁₆N₂O₄
Molecular Weight:	264.281
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;
Density:	1.295 g/cm³
Melting Point:	168-169 °C
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 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.
(1)SMILES:O=C(OCc1ccccc1)N2N[C@H](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)/t11-/m0/s1
(3)InChIKey:ZYBMAAOZXXKYTG-NSHDSACABP
(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)/t11-/m0/s1
(5)Std. InChIKey:ZYBMAAOZXXKYTG-NSHDSACASA-N