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CAS 180976-09-4 2-(N-BOC-METHYLAMINO)ACETONITRILE molecular structure lightbox
CAS RN: 180976-09-4

2-(N-BOC-METHYLAMINO)ACETONITRILE

  • Product code: SSC-082260
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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: 0.25g, 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 10
  • 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 180976-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g -- 2 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Shenzhen Inquiry
1g -- 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Shanghai Inquiry
5g -- 2 In Stock Shanghai Inquiry
5g >97% 2 In Stock Shenzhen Inquiry
10g -- 2 In Stock Shanghai Inquiry
10g >97% 2 In Stock Shenzhen Inquiry
25g -- 1 In Stock Shenzhen Inquiry
25g >97% 1 In Stock Beijing Inquiry

180976-09-4 / tert-butyl N-(cyanomethyl)-N-methylcarbamate

Standard CAS: 180976-09-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
180976-09-4
Multi CAS
No
Molecular Formula
C8H14N2O2
Molecular Weight
170.210000
Exact Mass
170.105528
SMILES
CC(C)(C)OC(=O)N(C)CC#N
InChI
InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h6H2,1-4H3
InChIKey
AXNPHDXTYKKHSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.48
TPSA
53.33

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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