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CAS 1163790-91-7 Carbamic acid, N-(2,2-difluorocyclopropyl)-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1163790-91-7

Carbamic acid, N-(2,2-difluorocyclopropyl)-, 1,1-dimethylethyl ester

  • Product code: SSC-016441
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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
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1163790-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Beijing Inquiry

1163790-91-7 / tert-butyl N-(2,2-difluorocyclopropyl)carbamate

tert-butyl N-(2,2-difluorocyclopropyl)carbamate | RefChem:895405 | 835-233-4

Standard CAS: 1163790-91-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1163790-91-7
Multi CAS
No
Molecular Formula
C8H13F2NO2
Molecular Weight
193.190000
Exact Mass
193.091435
SMILES
CC(C)(C)OC(=O)NC1CC1(F)F
InChI
InChI=1S/C8H13F2NO2/c1-7(2,3)13-6(12)11-5-4-8(5,9)10/h5H,4H2,1-3H3,(H,11,12)
InChIKey
NZWXSCJTYUJHFF-UHFFFAOYSA-N
Synonyms
tert-butyl N-(2,2-difluorocyclopropyl)carbamate RefChem:895405 835-233-4 tert-Butyl (2,2-difluorocyclopropyl)carbamate MFCD18785481

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.72
TPSA
38.33

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
1.8
Consensus LogP
1.8
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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