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CAS 101341-45-1 3-(4-CYANO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 101341-45-1

3-(4-CYANO-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER

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Batchno.20250504 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101341-45-1
  • Purity/Analytical Methods: >99.0%
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101341-45-1 / methyl 3-(4-cyanophenyl)-3-oxopropanoate

methyl 3-(4-cyanophenyl)-3-oxopropanoate | DTXSID90374101 | RefChem:354685

Standard CAS: 101341-45-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101341-45-1
Multi CAS
No
Molecular Formula
C11H9NO3
Molecular Weight
203.190000
Exact Mass
203.058243
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C11H9NO3/c1-15-11(14)6-10(13)9-4-2-8(7-12)3-5-9/h2-5H,6H2,1H3
InChIKey
JLWWAGHOXGSRRT-UHFFFAOYSA-N
Synonyms
methyl 3-(4-cyanophenyl)-3-oxopropanoate DTXSID90374101 RefChem:354685 DTXCID30325132 3-(4-Cyano-phenyl)-3-oxo-propionic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
52.12
TPSA
67.16

LogP / Solubility

WLOGP
1.3
MLOGP
1.15
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.03

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

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