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CAS 6007-77-8 4-(2,5-DIMETHYLTHIEN-3-YL)-4-OXOBUTANOIC ACID molecular structure lightbox
CAS RN: 6007-77-8

4-(2,5-DIMETHYLTHIEN-3-YL)-4-OXOBUTANOIC ACID

  • Product code: SSC-168648
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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 6007-77-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

6007-77-8 / 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid

Standard CAS: 6007-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6007-77-8
Multi CAS
No
Molecular Formula
C10H12O3S
Molecular Weight
212.270000
Exact Mass
212.050715
InChI
InChI=1S/C10H12O3S/c1-6-5-8(7(2)14-6)9(11)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKey
KGHDSIBUTCYURM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.99
TPSA
54.37

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.5
Consensus LogP
2.01
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.3

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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