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CAS 1098107-26-6 N-Boc-2-(3-bromophenoxy)ethylamine molecular structure lightbox
CAS RN: 1098107-26-6

N-Boc-2-(3-bromophenoxy)ethylamine

  • Product code: SSC-011131
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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: 5g
  • 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 1098107-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1098107-26-6 / tert-butyl N-[2-(3-bromophenoxy)ethyl]carbamate

N-Boc-2-(3-bromophenoxy)ethylamine | tert-butyl (2-(3-bromophenoxy)ethyl)carbamate | MFCD24471090

Standard CAS: 1098107-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1098107-26-6
Multi CAS
No
Molecular Formula
C13H18BrNO3
Molecular Weight
316.190000
Exact Mass
315.047010
SMILES
CC(C)(C)OC(=O)NCCOC1=CC(=CC=C1)Br
InChI
InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(16)15-7-8-17-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKey
HAGWBZUWMYGUKW-UHFFFAOYSA-N
Synonyms
N-Boc-2-(3-bromophenoxy)ethylamine tert-butyl (2-(3-bromophenoxy)ethyl)carbamate MFCD24471090 tert-butyl N-[2-(3-bromophenoxy)ethyl]carbamate tert-Butyl [2-(3-bromophenoxy)ethyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.87
TPSA
47.56

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.3
Consensus LogP
3.2
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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