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CAS 1276666-12-6 4-((2-aMinoethyl)(5-chlorobenzo[d]oxazol-2-yl)aMino)butan-2-one (diMethanesulfonate) molecular structure lightbox
CAS RN: 1276666-12-6

4-((2-aMinoethyl)(5-chlorobenzo[d]oxazol-2-yl)aMino)butan-2-one (diMethanesulfonate)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 1g In stock Inquiry
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  • Product code: starshine_CAS1276666-12-6
  • Purity/Analytical Methods: >99.0%
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1276666-12-6 / 4-[2-aminoethyl-(5-chloro-1,3-benzoxazol-2-yl)amino]butan-2-one;methanesulfonic acid

Standard CAS: 1276666-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1276666-12-6
Multi CAS
No
Molecular Formula
C15H24ClN3O8S2
Molecular Weight
474.000000
Exact Mass
473.069335
SMILES
CC(=O)CCN(CCN)C1=NC2=C(O1)C=CC(=C2)Cl.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C13H16ClN3O2.2CH4O3S/c1-9(18)4-6-17(7-5-15)13-16-11-8-10(14)2-3-12(11)19-13;2*1-5(2,3)4/h2-3,8H,4-7,15H2,1H3;2*1H3,(H,2,3,4)
InChIKey
OFKOSCAPTIAIEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
110.53
TPSA
181.1

LogP / Solubility

WLOGP
1.23
MLOGP
1.12
XLogP3
1.23
Consensus LogP
1.19
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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