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CAS 104699-51-6 Benzamide, 4-(2-propenyl)- (9CI) molecular structure lightbox
CAS RN: 104699-51-6

Benzamide, 4-(2-propenyl)- (9CI)

  • Product code: SSC-006457
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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 104699-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

104699-51-6 / 4-prop-2-enylbenzamide

4-allylbenzamide | 4-prop-2-enylbenzamide | Benzamide,4-(2-propen-1-yl)-

Standard CAS: 104699-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104699-51-6
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
C=CCC1=CC=C(C=C1)C(=O)N
InChI
InChI=1S/C10H11NO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2,4-7H,1,3H2,(H2,11,12)
InChIKey
CZQKVJRBIQSDMF-UHFFFAOYSA-N
Synonyms
4-allylbenzamide 4-prop-2-enylbenzamide Benzamide,4-(2-propen-1-yl)- MFCD18824557 Benzamide, 4-(2-propenyl)- (9CI)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.86
TPSA
43.09

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.9
Consensus LogP
1.58
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-2.63

Drug-likeness / Medicinal Chemistry

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

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