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CAS 1083-11-0 4-(2 5-DIMETHOXYPHENYL)BUTYRIC ACID 97 molecular structure lightbox
CAS RN: 1083-11-0

4-(2 5-DIMETHOXYPHENYL)BUTYRIC ACID 97

  • Product code: SSC-009632
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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 1083-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1083-11-0 / 4-(2,5-dimethoxyphenyl)butanoic acid

4-(2,5-Dimethoxyphenyl)butanoic acid | 4-(2,5-Dimethoxyphenyl)butyric acid | MFCD03701611

Standard CAS: 1083-11-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1083-11-0
Multi CAS
Yes
Molecular Formula
C12H16O4
Molecular Weight
224.250000
Exact Mass
224.104859
SMILES
COC1=CC(=C(C=C1)OC)CCCC(=O)O
InChI
InChI=1S/C12H16O4/c1-15-10-6-7-11(16-2)9(8-10)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKey
KDKKXQVDSWSPEE-UHFFFAOYSA-N
Synonyms
4-(2,5-Dimethoxyphenyl)butanoic acid 4-(2,5-Dimethoxyphenyl)butyric acid MFCD03701611 NSC616250 4-(2 5-DIMETHOXYPHENYL)BUTYRIC ACID 97

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.12
TPSA
55.76

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
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)
-2.59

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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