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CAS 1115963-06-8 6-methylpyridazine-4-carboxylic acid molecular structure lightbox
CAS RN: 1115963-06-8

6-methylpyridazine-4-carboxylic acid

  • Product code: SSC-012221
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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: 0.1g
  • 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 1115963-06-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1115963-06-8 / 6-methylpyridazine-4-carboxylic acid

RefChem:543920 | 6-Methyl-4-pyridazinecarboxylic acid hydrochloride | 663-944-8

Standard CAS: 1115963-06-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115963-06-8
Multi CAS
No
Molecular Formula
C6H6N2O2
Molecular Weight
138.120000
Exact Mass
138.042927
SMILES
CC1=CC(=CN=N1)C(=O)O
InChI
InChI=1S/C6H6N2O2/c1-4-2-5(6(9)10)3-7-8-4/h2-3H,1H3,(H,9,10)
InChIKey
UMVDJTLECBAYCO-UHFFFAOYSA-N
Synonyms
RefChem:543920 6-Methyl-4-pyridazinecarboxylic acid hydrochloride 663-944-8 6-methylpyridazine-4-carboxylic acid MFCD19230004

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
33.73
TPSA
63.08

LogP / Solubility

WLOGP
0.48
MLOGP
0.42
XLogP3
-0.2
Consensus LogP
0.23
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

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
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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