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CAS 1016241-80-7 methyl 3-chloroimidazo[1,2-b]pyridazine-2-carboxylate molecular structure lightbox
CAS RN: 1016241-80-7

methyl 3-chloroimidazo[1,2-b]pyridazine-2-carboxylate

  • Product code: SSC-002456
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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: 1g
  • Available purity: ＞97%
  • 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 1016241-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1016241-80-7 / 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID | MFCD11518907 | 7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID, 4-CHLORO-

Standard CAS: 1016241-80-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1016241-80-7
Multi CAS
Yes
Molecular Formula
C7H4ClN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
SMILES
C1=C(NC2=C1C(=NC=N2)Cl)C(=O)O
InChI
InChI=1S/C7H4ClN3O2/c8-5-3-1-4(7(12)13)11-6(3)10-2-9-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
NXTZXTJRFVPNNX-UHFFFAOYSA-N
Synonyms
4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID MFCD11518907 7H-PYRROLO[2,3-D]PYRIMIDINE-6-CARBOXYLIC ACID, 4-CHLORO- SCHEMBL3006533 DTXSID30671984

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.86
TPSA
78.87

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.5
Consensus LogP
1.32
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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

Drug-likeness / Medicinal Chemistry

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

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