CAS 121073-74-3 2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid (HCID 254428)

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Basic information

CAS: 121073-74-3
Standard SMILES: O=C(O)Cc1cc(=O)[nH][nH]c1=O
InChIKey: MIXPCRZDRIRXJD-UHFFFAOYSA-N
Molecular formula: C6H6N2O4
Average molar mass: 170.12 g/mol
Monoisotopic mass: 170.03275667

Names & identifiers

Preferred name: 2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid
IUPAC: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid
English name: (3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid
Molecular formula: C6H6N2O4
Molecular weight: 170.12

Names & synonyms

2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acidRefChem:454790851-170-5121073-74-3(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-acetic acidMFCD002971212-(6-Hydroxy-3-oxo-2,3-dihydropyridazin-4-yl)acetic acid(3,6-Dioxo-1,2,3,6-tetrahydro-4-pyridazinyl)acetic acidNSC78800SCHEMBL1525313

Show more names

NSC 78800ALINDA 98045TIMTEC-BB SBB0143372-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)1,2,3,6-Tetrahydro-3,6-dioxo-4-pyridazineacetic acid4-Pyridazineacetic acid, 2,3-dihydro-6-hydroxy-3-oxo-(6-Hydroxy-3-oxo-2,3-dihydropyridazin-4-yl)acetic acid

SCHEMBL2767743DTXSID90291869MIXPCRZDRIRXJD-UHFFFAOYSA-NWEA07374NSC-78800SBB014337STK689818AKOS005136089

Database identifiers

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 95.5 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 281

Physicochemical properties

Melting point: 278 · 278-281℃ (Decomposition)
form: solid
InChI: 1S/C6H6N2O4/c9-4-1-3(2-5(10)11)6(12)8-7-4/h1H,2H2,(H,7,9)(H,8,12)(H,10,11)
InChIKey: MIXPCRZDRIRXJD-UHFFFAOYSA-N
SMILES: OC(=O)CC1=CC(=O)NNC1=O
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.