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CAS 30698-30-7 METHYL 2-CYANO-2-PHENYLACETATE molecular structure lightbox
CAS RN: 30698-30-7

METHYL 2-CYANO-2-PHENYLACETATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250219 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS30698-30-7
  • Purity/Analytical Methods: >99.0%
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30698-30-7 / methyl 2-cyano-2-phenylacetate

Standard CAS: 30698-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30698-30-7
Multi CAS
No
Molecular Formula
C10H9NO2
Molecular Weight
175.180000
Exact Mass
175.063329
InChI
InChI=1S/C10H9NO2/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKey
VVAHBRVAXFGEPI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.81
TPSA
50.09

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.7
Consensus LogP
1.49
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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