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CAS 3010-05-7 2-(BENZYLAMINO)ACETONITRILE molecular structure lightbox
CAS RN: 3010-05-7

2-(BENZYLAMINO)ACETONITRILE

  • Product code: SSC-133755
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3010-05-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

3010-05-7 / 2-(benzylamino)acetonitrile

Standard CAS: 3010-05-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3010-05-7
Multi CAS
Yes
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
InChI
InChI=1S/C9H10N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,7-8H2
InChIKey
COCONHAJXGRUOC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.76
TPSA
35.82

LogP / Solubility

WLOGP
1.3
MLOGP
1.14
XLogP3
1.1
Consensus LogP
1.18
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-2.69

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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