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CAS 260809-26-5 (4-BROMO-BENZYL)-METHYL-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 260809-26-5

(4-BROMO-BENZYL)-METHYL-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-122940
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 260809-26-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

260809-26-5 / tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate

Standard CAS: 260809-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
260809-26-5
Multi CAS
No
Molecular Formula
BC13H18O2Rn
Molecular Weight
300.190000
Exact Mass
299.052090
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15(4)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3
InChIKey
IIUCSVYIICFIGA-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
71.84
TPSA
29.54

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
3.3
Consensus LogP
3.5
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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