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CAS 1015846-76-0 3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1015846-76-0

3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

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Batchno.20250704 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1015846-76-0
  • Purity/Analytical Methods: >99.0%
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1015846-76-0 / 3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid | pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 3-chloro-6-methyl- | MFCD09971313

Standard CAS: 1015846-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1015846-76-0
Multi CAS
No
Molecular Formula
C8H6ClN3O2
Molecular Weight
211.600000
Exact Mass
211.014854
SMILES
CC1=CN2C(=C(C(=N2)C(=O)O)Cl)N=C1
InChI
InChI=1S/C8H6ClN3O2/c1-4-2-10-7-5(9)6(8(13)14)11-12(7)3-4/h2-3H,1H3,(H,13,14)
InChIKey
PTHOBOPZSDCKOG-UHFFFAOYSA-N
Synonyms
3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid pyrazolo[1,5-a]pyrimidine-2-carboxylic acid, 3-chloro-6-methyl- MFCD09971313 DTXSID40649351 ALBB-009974

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.69
TPSA
67.49

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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