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CAS 1019115-53-7 2-Amino-7-fluoro-4-methylbenzothiazole molecular structure lightbox
CAS RN: 1019115-53-7

2-Amino-7-fluoro-4-methylbenzothiazole

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1019115-53-7
  • Purity/Analytical Methods: >99.0%
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1019115-53-7 / 7-fluoro-4-methyl-1,3-benzothiazol-2-amine

7-fluoro-4-methyl-1,3-benzothiazol-2-amine | 2-Amino-7-fluoro-4-methylbenzothiazole | 2-Benzothiazolamine, 7-fluoro-4-methyl-

Standard CAS: 1019115-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1019115-53-7
Multi CAS
No
Molecular Formula
C8H7FN2S
Molecular Weight
182.220000
Exact Mass
182.031398
SMILES
CC1=C2C(=C(C=C1)F)SC(=N2)N
InChI
InChI=1S/C8H7FN2S/c1-4-2-3-5(9)7-6(4)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
InChIKey
ZFFMZYZWYXJQER-UHFFFAOYSA-N
Synonyms
7-fluoro-4-methyl-1,3-benzothiazol-2-amine 2-Amino-7-fluoro-4-methylbenzothiazole 2-Benzothiazolamine, 7-fluoro-4-methyl- SCHEMBL289152 SCHEMBL289153

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.73
TPSA
38.91

LogP / Solubility

WLOGP
2.33
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

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

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