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CAS 6715-93-1 3-(4-IODO-5-METHYL-1H-PYRAZOL-1-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 6715-93-1

3-(4-IODO-5-METHYL-1H-PYRAZOL-1-YL)PROPANOIC ACID

  • Product code: SSC-176794
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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: 0.25g
  • 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 6715-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

6715-93-1 / 3-(4-iodo-5-methylpyrazol-1-yl)propanoic acid

Standard CAS: 6715-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6715-93-1
Multi CAS
No
Molecular Formula
C7H9In2O2
Molecular Weight
280.060000
Exact Mass
279.970880
InChI
InChI=1S/C7H9IN2O2/c1-5-6(8)4-9-10(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKey
XRPXQEHTMVTVJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.93
TPSA
55.12

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
0.7
Consensus LogP
1.03
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-3.53

Drug-likeness / Medicinal Chemistry

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

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