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CAS 100134-82-5 BENZYL [1-CYANO-1-METHYLETHYL]CARBAMATE molecular structure lightbox
CAS RN: 100134-82-5

BENZYL [1-CYANO-1-METHYLETHYL]CARBAMATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-000509
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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 100134-82-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

100134-82-5 / benzyl N-(2-cyanopropan-2-yl)carbamate

benzyl N-(2-cyanopropan-2-yl)carbamate | Phenylmethyl N-(1-cyano-1-methylethyl)carbamate | RefChem:566797

Standard CAS: 100134-82-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100134-82-5
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CC(C)(C#N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKey
DJQKBMUYZUEUBU-UHFFFAOYSA-N
Synonyms
benzyl N-(2-cyanopropan-2-yl)carbamate Phenylmethyl N-(1-cyano-1-methylethyl)carbamate RefChem:566797 600-032-0 Benzyl (1-cyano-1-methylethyl)carbamate

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
59.45
TPSA
62.12

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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