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CAS 1006334-18-4 5-(1H-PYRAZOL-1-YLMETHYL)THIOPHENE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1006334-18-4

5-(1H-PYRAZOL-1-YLMETHYL)THIOPHENE-2-CARBOXYLIC ACID

  • Product code: SSC-001247
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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 1006334-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Hong Kong Inquiry

1006334-18-4 / 5-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid

5-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid | MFCD06803403 | 5-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid

Standard CAS: 1006334-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006334-18-4
Multi CAS
No
Molecular Formula
C9H8N2O2S
Molecular Weight
208.240000
Exact Mass
208.030649
SMILES
C1=CN(N=C1)CC2=CC=C(S2)C(=O)O
InChI
InChI=1S/C9H8N2O2S/c12-9(13)8-3-2-7(14-8)6-11-5-1-4-10-11/h1-5H,6H2,(H,12,13)
InChIKey
SHJNJZMFMCCRON-UHFFFAOYSA-N
Synonyms
5-(1H-pyrazol-1-ylmethyl)thiophene-2-carboxylic acid MFCD06803403 5-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid 5-[(1H-pyrazol-1-yl)methyl]thiophene-2-carboxylic acid 5-((1H-Pyrazol-1-yl)methyl)thiophene-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.61
TPSA
55.12

LogP / Solubility

WLOGP
1.69
MLOGP
1.49
XLogP3
1.4
Consensus LogP
1.53
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

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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