CAS RN: 109317-52-4
2-AMino-5,5-diMethyl-5,6-dihydro-4H-benzothiazol-7-one bydrobroMide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS109317-52-4
- Purity/Analytical Methods: >99.0%
109317-52-4 / 2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;hydrobromide
2-Amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one hydrobromide | 2-Amino-5,5-dimethyl-5,6-dihydro-4h-benzothiazol-7-one HBr | 2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;hydrobromide
Basic Information
CAS
109317-52-4
Multi CAS
Yes
Molecular Formula
C9H13BrN2OS
Molecular Weight
277.180000
Exact Mass
275.993200
SMILES
CC1(CC2=C(C(=O)C1)SC(=N2)N)C.Br
InChI
InChI=1S/C9H12N2OS.BrH/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5;/h3-4H2,1-2H3,(H2,10,11);1H
InChIKey
LSQZUGSGHMULRH-UHFFFAOYSA-N
Synonyms
2-Amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one hydrobromide
2-Amino-5,5-dimethyl-5,6-dihydro-4h-benzothiazol-7-one HBr
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one;hydrobromide
2-AMino-5,5-diMethyl-5,6-dihydro-4H-benzothiazol-7-one bydrobroMide
LSQZUGSGHMULRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.28
TPSA
55.98
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.46
Consensus LogP
2.36
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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