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CAS 201940-08-1 TERT-BUTYL 5-BROMOISOINDOLINE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 201940-08-1

TERT-BUTYL 5-BROMOISOINDOLINE-2-CARBOXYLATE

  • Product code: SSC-095171
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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: 1g, 5g, 10g, 25g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 5
  • 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 201940-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Hong Kong Inquiry
5g >98% 5 In Stock Beijing Inquiry
10g >98% 5 In Stock Beijing Inquiry
25g >98% 3 In Stock Shenzhen Inquiry
100g >98% 3 In Stock Hong Kong Inquiry

201940-08-1 / tert-butyl 5-bromo-1,3-dihydroisoindole-2-carboxylate

Standard CAS: 201940-08-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201940-08-1
Multi CAS
No
Molecular Formula
C13H16BrNO2
Molecular Weight
298.180000
Exact Mass
297.036440
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8H2,1-3H3
InChIKey
GOKHEUCWNVPUSC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
69.62
TPSA
29.54

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
2.9
Consensus LogP
3.29
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

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 (50%): 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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