CAS RN: 6099-03-2

2-Methoxycinnamic acid

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  • Product code: starshine_CAS6099-03-2
  • Purity/Analytical Methods: >99.0%
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6099-03-2 / (E)-3-(2-methoxyphenyl)prop-2-enoic acid

Standard CAS: 6099-03-2 Multi CAS: No

Basic Information

CAS
6099-03-2
Multi CAS
No
Molecular Formula
C10H10O3
Molecular Weight
178.180000
Exact Mass
178.062994
SMILES
COC1=CC=CC=C1/C=C/C(=O)O
InChI
InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChIKey
FEGVSPGUHMGGBO-VOTSOKGWSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.66
TPSA
46.53

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.53

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 (91.4%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (91.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (91.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye 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

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