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CAS 1199-20-8 3-Phenylbut-2-enoic acid molecular structure lightbox
CAS RN: 1199-20-8

3-Phenylbut-2-enoic acid

  • Product code: SSC-020681
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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: ＞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 1199-20-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1199-20-8 / (E)-3-phenylbut-2-enoic acid

3-phenyl-but-2-enoic acid | beta-Methylcinnamic acid | ss-Methylzimtsaure

Standard CAS: 1199-20-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1199-20-8
Multi CAS
Yes
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
C/C(=C\C(=O)O)/C1=CC=CC=C1
InChI
InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
InChIKey
PEXWJYDPDXUVSV-BQYQJAHWSA-N
Synonyms
3-phenyl-but-2-enoic acid beta-Methylcinnamic acid ss-Methylzimtsaure SCHEMBL582234 PEXWJYDPDXUVSV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.73
TPSA
37.3

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.5
Consensus LogP
2.19
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.17

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364

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