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CAS 121073-74-3 (3,6-DIOXO-1,2,3,6-TETRAHYDROPYRIDAZIN-4-YL)ACETIC ACID molecular structure lightbox
CAS RN: 121073-74-3

(3,6-DIOXO-1,2,3,6-TETRAHYDROPYRIDAZIN-4-YL)ACETIC ACID

  • Product code: SSC-022423
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 121073-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

121073-74-3 / 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid

2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid | RefChem:454790 | 851-170-5

Standard CAS: 121073-74-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121073-74-3
Multi CAS
Yes
Molecular Formula
C6H6N2O4
Molecular Weight
170.120000
Exact Mass
170.032757
SMILES
C1=C(C(=O)NNC1=O)CC(=O)O
InChI
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
Synonyms
2-(3,6-Dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid RefChem:454790 851-170-5 (3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetic acid 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
39.02
TPSA
103.02

LogP / Solubility

WLOGP
-1.31
MLOGP
-1.16
XLogP3
-1.5
Consensus LogP
-1.32
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.01
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.08
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
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

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