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CAS 1159735-22-4 N-(1-Cyanocyclopropyl)carbamic acid phenylmethyl ester molecular structure lightbox
CAS RN: 1159735-22-4

N-(1-Cyanocyclopropyl)carbamic acid phenylmethyl ester

  • Product code: SSC-015848
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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: ＞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 1159735-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1159735-22-4 / benzyl N-(1-cyanocyclopropyl)carbamate

Cbz-1-Amino-1-cyclopropanecarbonitrile | benzyl N-(1-cyanocyclopropyl)carbamate | 1-(Cbz-amino)cyclopropanecarbonitrile

Standard CAS: 1159735-22-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159735-22-4
Multi CAS
Yes
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
C1CC1(C#N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2/c13-9-12(6-7-12)14-11(15)16-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H,14,15)
InChIKey
OKPPFSCYFICDPU-UHFFFAOYSA-N
Synonyms
Cbz-1-Amino-1-cyclopropanecarbonitrile benzyl N-(1-cyanocyclopropyl)carbamate 1-(Cbz-amino)cyclopropanecarbonitrile Benzyl (1-cyanocyclopropyl)carbamate MFCD16660146

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.34
TPSA
62.12

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
1.6
Consensus LogP
1.77
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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