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4430-77-7

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Basic Information
CAS No.: 4430-77-7
Name: Pyrido[2,3-d]pyridazine-5,8-diol
Article Data: 20
Molecular Structure:
Molecular Structure of 4430-77-7 (Pyrido[2,3-d]pyridazine-5,8-diol)
Formula: C7H5N3O2
Molecular Weight: 163.136
Synonyms: 2,3-Pyridinedicarboxylicacid, cyclic hydrazide;6,7-Diaza-5,8-dioxo-5,6,7,8-tetrahydroquinoline;6,7-Dihydropyrido[2,3-d]pyridazine-5,8-dione;NSC 131213;NSC 131226;NSC 3846;Pyrido[2,3-d]pyridazine-5,8-diol;Quinolinic hydrazide;
Density: 1.424 g/cm3
Boiling Point: 563.1 °C at 760 mmHg
Flash Point: 294.4 °C
PSA: 79.13000
LogP: 0.43600
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Specification

The Pyrido[2,3-d]pyridazine-5,8-diol, with the CAS registry number 4430-77-7, is also known as NSC 3846 and MolPort-007-999-187. This chemical's molecular formula is C7H5N3O2 and formula weight is 163.14. What's more, both its IUPAC name and systematic name are the same which is called 6,7-Dihydropyrido[2,3-d]pyridazine-5,8-dione.

Physical properties about this chemical are: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 53.51 Å2; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 38.86 cm3; (13)Molar Volume: 114.5 cm3; (14)Surface Tension: 57 dyne/cm; (15)Density: 1.424 g/cm3; (16)Flash Point: 294.4 °C; (17)Enthalpy of Vaporization: 87.79 kJ/mol; (18)Boiling Point: 563.1 °C at 760 mmHg; (19)Vapour Pressure: 2.76E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=O)NNC2=O)N=C1
(2)InChI: InChI=1S/C7H5N3O2/c11-6-4-2-1-3-8-5(4)7(12)10-9-6/h1-3H,(H,9,11)(H,10,12)
(3)InChIKey: DKOROYSYZIOJRG-UHFFFAOYSA-N