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CAS 1257854-98-0 tert-butyl 6-bromo-2,3-dihydrobenzofuran-3-ylcarbamate molecular structure lightbox
CAS RN: 1257854-98-0

tert-butyl 6-bromo-2,3-dihydrobenzofuran-3-ylcarbamate

  • Product code: SSC-031095
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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, 1g, 5g, 10g
  • Available purity: >97%
  • 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 1257854-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 1 In Stock Hong Kong Inquiry

1257854-98-0 / tert-butyl N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)carbamate

Standard CAS: 1257854-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257854-98-0
Multi CAS
No
Molecular Formula
C13H16BrNO3
Molecular Weight
314.170000
Exact Mass
313.031360
SMILES
CC(C)(C)OC(=O)NC1COC2=C1C=CC(=C2)Br
InChI
InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(16)15-10-7-17-11-6-8(14)4-5-9(10)11/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKey
DFJAUBAWNZPINB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.75
TPSA
47.56

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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