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CAS 1245647-81-7 tert-Butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate molecular structure lightbox
CAS RN: 1245647-81-7

tert-Butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate

  • Product code: SSC-028479
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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: ＞97%
  • 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 1245647-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1245647-81-7 / tert-butyl N-[1-(3-bromophenyl)cyclobutyl]carbamate

Standard CAS: 1245647-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245647-81-7
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC(=CC=C2)Br
InChI
InChI=1S/C15H20BrNO2/c1-14(2,3)19-13(18)17-15(8-5-9-15)11-6-4-7-12(16)10-11/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,18)
InChIKey
DDEBKNPXOVAWKF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
79.04
TPSA
38.33

LogP / Solubility

WLOGP
4.35
MLOGP
3.85
XLogP3
3.8
Consensus LogP
4
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
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)
-1.62

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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