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CAS 1336454-90-0 Benzonitrile, 3-[(1R)-1-aminoethyl]-2-methyl- molecular structure lightbox
CAS RN: 1336454-90-0

Benzonitrile, 3-[(1R)-1-aminoethyl]-2-methyl-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-040540
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • 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 1336454-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

1336454-90-0 / 3-[(1R)-1-aminoethyl]-2-methylbenzonitrile

Standard CAS: 1336454-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1336454-90-0
Multi CAS
No
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
SMILES
CC1=C(C=CC=C1[C@@H](C)N)C#N
InChI
InChI=1S/C10H12N2/c1-7-9(6-11)4-3-5-10(7)8(2)12/h3-5,8H,12H2,1-2H3/t8-/m1/s1
InChIKey
YTEBMMMMLOOMBA-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.5
TPSA
49.81

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.36

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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