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CAS 118971-61-2 KAFFEESA URE-1,1-DIMETHYLALLYLESTER >95% (HPLC) molecular structure lightbox
CAS RN: 118971-61-2

KAFFEESA URE-1,1-DIMETHYLALLYLESTER >95% (HPLC)

  • Product code: SSC-019184
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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 118971-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

118971-61-2 / 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

SCHEMBL2440499 | SY474876

Standard CAS: 118971-61-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118971-61-2
Multi CAS
Yes
Molecular Formula
C14H16O4
Molecular Weight
248.270000
Exact Mass
248.104859
SMILES
CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKey
TTYOHMFLCXENHR-GQCTYLIASA-N
Synonyms
SCHEMBL2440499 SY474876

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.2
TPSA
66.76

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
3
Consensus LogP
2.64
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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