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CAS 150884-51-8 (4-CYANO-BENZYLIDENE)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 150884-51-8

(4-CYANO-BENZYLIDENE)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-060786
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 150884-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Beijing Inquiry

150884-51-8 / tert-butyl N-[(4-cyanophenyl)methylidene]carbamate

Standard CAS: 150884-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150884-51-8
Multi CAS
No
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
SMILES
CC(C)(C)OC(=O)N=CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C13H14N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h4-7,9H,1-3H3
InChIKey
RALNCPSAHALXIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
64.99
TPSA
62.45

LogP / Solubility

WLOGP
2.91
MLOGP
2.57
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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