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CAS 1131220-82-0 tert-butyl 2-(4-bromophenyl)morpholine-4-carboxylate molecular structure lightbox
CAS RN: 1131220-82-0

tert-butyl 2-(4-bromophenyl)morpholine-4-carboxylate

  • Product code: SSC-013310
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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: 0.1g, 0.25g
  • 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 1131220-82-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry

1131220-82-0 / tert-butyl 2-(4-bromophenyl)morpholine-4-carboxylate

TERT-BUTYL 2-(4-BROMOPHENYL)MORPHOLINE-4-CARBOXYLATE | RefChem:892354 | 821-555-2

Standard CAS: 1131220-82-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1131220-82-0
Multi CAS
No
Molecular Formula
C15H20BrNO3
Molecular Weight
342.230000
Exact Mass
341.062660
SMILES
CC(C)(C)OC(=O)N1CCOC(C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H20BrNO3/c1-15(2,3)20-14(18)17-8-9-19-13(10-17)11-4-6-12(16)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKey
UUIDDBRUOCXTAO-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 2-(4-BROMOPHENYL)MORPHOLINE-4-CARBOXYLATE RefChem:892354 821-555-2 MFCD23703468 2-(4-bromo-phenyl)-morpholine-4-carboxylic acid tert-butyl ester

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
80.64
TPSA
38.77

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3
Consensus LogP
3.36
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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)
-2.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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