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CAS 127852-22-6 (S)-3-(1-Aminoethyl)benzonitrile molecular structure lightbox
CAS RN: 127852-22-6

(S)-3-(1-Aminoethyl)benzonitrile

  • Product code: SSC-035239
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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: 1g
  • 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 127852-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

127852-22-6 / 3-[(1S)-1-aminoethyl]benzonitrile

Standard CAS: 127852-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127852-22-6
Multi CAS
No
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
SMILES
C[C@@H](C1=CC=CC(=C1)C#N)N
InChI
InChI=1S/C9H10N2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7H,11H2,1H3/t7-/m0/s1
InChIKey
UTDRNGQVIRUPOC-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.76
TPSA
49.81

LogP / Solubility

WLOGP
1.58
MLOGP
1.38
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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
Leadlikeness
No
Synthetic Accessibility
2

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