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CAS 88203-04-7 (2-Acetylanilino)acetonitrile molecular structure lightbox
CAS RN: 88203-04-7

(2-Acetylanilino)acetonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88203-04-7
  • Purity/Analytical Methods: >99.0%
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88203-04-7 / 2-(2-acetylanilino)acetonitrile

Standard CAS: 88203-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88203-04-7
Multi CAS
No
Molecular Formula
C10H10N2O
Molecular Weight
174.200000
Exact Mass
174.079313
InChI
InChI=1S/C10H10N2O/c1-8(13)9-4-2-3-5-10(9)12-7-6-11/h2-5,12H,7H2,1H3
InChIKey
QTNVPWDRZGZZMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.55
TPSA
52.89

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2.1
Consensus LogP
1.84
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
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)
-2.49

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

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