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CAS 147963-30-2 Ethyl (4-ChloroMethyl)couMarin-7-carbaMate molecular structure lightbox
CAS RN: 147963-30-2

Ethyl (4-ChloroMethyl)couMarin-7-carbaMate

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  • Product code: starshine_CAS147963-30-2
  • Purity/Analytical Methods: >99.0%
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147963-30-2 / ethyl N-[4-(chloromethyl)-2-oxochromen-7-yl]carbamate

Standard CAS: 147963-30-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
147963-30-2
Multi CAS
No
Molecular Formula
C13H12ClNO4
Molecular Weight
281.690000
Exact Mass
281.045486
SMILES
CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)CCl
InChI
InChI=1S/C13H12ClNO4/c1-2-18-13(17)15-9-3-4-10-8(7-14)5-12(16)19-11(10)6-9/h3-6H,2,7H2,1H3,(H,15,17)
InChIKey
IVDPVMAMQUEQNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.69
TPSA
68.54

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
2.2
Consensus LogP
2.68
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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