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CAS 136-72-1 5-(3,4-METHYLENEDIOXYPHENYL)-2,4-PENTADIENOIC ACID molecular structure lightbox
CAS RN: 136-72-1

5-(3,4-METHYLENEDIOXYPHENYL)-2,4-PENTADIENOIC ACID

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251108 100mg In stock Shanghai, Chongqing Inquiry
Batchno.20250828 1g Out of stock 5-7 business days Inquiry
Batchno.20250611 250mg In stock Shanghai Inquiry
  • Product code: SSC-044617
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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: ＞97%
  • 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 136-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

136-72-1 / (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

Standard CAS: 136-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136-72-1
Multi CAS
No
Molecular Formula
C12H10O4
Molecular Weight
218.200000
Exact Mass
218.057909
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C=C/C(=O)O
InChI
InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1+,4-2+
InChIKey
RHBGITBPARBDPH-ZPUQHVIOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.37
TPSA
55.76

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
2.7
Consensus LogP
2.2
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.58

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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