CAS RN: 1131220-37-5
(2S)-2-(4-Bromo-phenyl)-morpholine-4-carboxylic acid tert-butyl ester
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1131220-37-5
- Purity/Analytical Methods: >99.0%
1131220-37-5 / tert-butyl (2S)-2-(4-bromophenyl)morpholine-4-carboxylate
tert-butyl (2S)-2-(4-bromophenyl)morpholine-4-carboxylate | tert-Butyl (S)-2-(4-bromophenyl)morpholine-4-carboxylate | MFCD30181911
Basic Information
CAS
1131220-37-5
Multi CAS
Yes
Molecular Formula
C15H20BrNO3
Molecular Weight
342.230000
Exact Mass
341.062660
SMILES
CC(C)(C)OC(=O)N1CCO[C@H](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/t13-/m1/s1
InChIKey
UUIDDBRUOCXTAO-CYBMUJFWSA-N
Synonyms
tert-butyl (2S)-2-(4-bromophenyl)morpholine-4-carboxylate
tert-Butyl (S)-2-(4-bromophenyl)morpholine-4-carboxylate
MFCD30181911
(2S)-2-(4-Bromo-phenyl)-morpholine-4-carboxylic acid tert-butyl ester
(S)-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
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