![CAS 117390-07-5 (2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/117390-07-5.png)
CAS RN: 117390-07-5
(2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINE926914
117390-07-5 / (E)-3-(4-methoxycarbonylphenyl)prop-2-enoic acid
(2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid | (2E)-3-(4-(methoxycarbonyl)phenyl)prop-2-enoic acid | RefChem:396477
Basic Information
CAS
117390-07-5
Multi CAS
Yes
Molecular Formula
C11H10O4
Molecular Weight
206.190000
Exact Mass
206.057909
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/C(=O)O
InChI
InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+
InChIKey
PVHMYONDAPXJSB-QPJJXVBHSA-N
Synonyms
(2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid
(2E)-3-(4-(methoxycarbonyl)phenyl)prop-2-enoic acid
RefChem:396477
825-357-7
(E)-4-carbomethoxycinnamic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.45
TPSA
63.6
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
2.3
Consensus LogP
1.75
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.66
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)
-2.86
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
-
(2R,3R)-2-Amino-3-(tert-butoxy)butanoic acid
- CAS RN: 119323-52-3
- Product Code: SSC-019868
-
(2R,3R,4R,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-2-(((4-chlorobenzoyl)oxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl 4-chlorobenzoate
- CAS RN: 1294481-82-5
- Product Code: SSC-036460
-
(2R,3R,4R,5S)-1,6-bis(hexadecylamino)hexane-2,3,4,5-tetraol
- CAS RN: 2094574-06-6
- Product Code: LINR887563
-
(2R,3R,4S,5R)-2-(Acetoxymethyl)-5-(6-amino-2-fluoro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate
- CAS RN: 161109-77-9
- Product Code: LINR890537
-
(2R,3R,4S,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol
- CAS RN: 20227-41-2
- Product Code: SSC-095299
