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CAS 1177558-40-5 5-Bromo-3-fluoro-N-boc-benzylamine molecular structure lightbox
CAS RN: 1177558-40-5

5-Bromo-3-fluoro-N-boc-benzylamine

  • Product code: SSC-017614
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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 1177558-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1177558-40-5 / tert-butyl N-[(3-bromo-5-fluorophenyl)methyl]carbamate

5-Bromo-3-fluoro-N-Boc-benzylamine | tert-butyl 3-bromo-5-fluorobenzylcarbamate | tert-butyl N-[(3-bromo-5-fluorophenyl)methyl]carbamate

Standard CAS: 1177558-40-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1177558-40-5
Multi CAS
No
Molecular Formula
C12H15BrFNO2
Molecular Weight
304.150000
Exact Mass
303.027020
SMILES
CC(C)(C)OC(=O)NCC1=CC(=CC(=C1)Br)F
InChI
InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-7-8-4-9(13)6-10(14)5-8/h4-6H,7H2,1-3H3,(H,15,16)
InChIKey
JJPPLGFDNCOVBP-UHFFFAOYSA-N
Synonyms
5-Bromo-3-fluoro-N-Boc-benzylamine tert-butyl 3-bromo-5-fluorobenzylcarbamate tert-butyl N-[(3-bromo-5-fluorophenyl)methyl]carbamate MFCD24393241 SCHEMBL8014788

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.17
TPSA
38.33

LogP / Solubility

WLOGP
3.61
MLOGP
3.19
XLogP3
3.2
Consensus LogP
3.33
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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)
-2.01

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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