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CAS 882145-08-6 (2E)-3-(5-CHLORO-1-ISOBUTYL-3-METHYL-1H-PYRAZOL-4-YL)ACRYLIC ACID molecular structure lightbox
CAS RN: 882145-08-6

(2E)-3-(5-CHLORO-1-ISOBUTYL-3-METHYL-1H-PYRAZOL-4-YL)ACRYLIC ACID

  • Product code: SSC-198745
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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: ≥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 882145-08-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

882145-08-6 / 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoic acid

Standard CAS: 882145-08-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
882145-08-6
Multi CAS
Yes
Molecular Formula
C11H15CLN2O2
Molecular Weight
242.700000
Exact Mass
242.082205
InChI
InChI=1S/C11H15ClN2O2/c1-7(2)6-14-11(12)9(8(3)13-14)4-5-10(15)16/h4-5,7H,6H2,1-3H3,(H,15,16)/b5-4+
InChIKey
APCNWLLTSMAPOL-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.48
TPSA
55.12

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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