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CAS 159217-89-7 TERT-BUTYL N-(4-IODOPHENYL)CARBAMATE molecular structure lightbox
CAS RN: 159217-89-7

TERT-BUTYL N-(4-IODOPHENYL)CARBAMATE

  • Product code: SSC-067226
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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: 10g, 25g, 100g, 1g, 500g
  • Available purity: >95%
  • 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 159217-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >95% 5 In Stock Shanghai Inquiry
25g >95% 5 In Stock Hong Kong Inquiry
100g >95% 5 In Stock Shanghai Inquiry
1g >95% 1 In Stock Beijing Inquiry
500g >95% 0 Out of Stock Beijing Inquiry

159217-89-7 / tert-butyl N-(4-iodophenyl)carbamate

Standard CAS: 159217-89-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159217-89-7
Multi CAS
No
Molecular Formula
C11H14INO2
Molecular Weight
319.140000
Exact Mass
319.006930
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)I
InChI
InChI=1S/C11H14INO2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H,13,14)
InChIKey
CGALRQWBJFDAKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.02
TPSA
38.33

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (88.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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