CAS RN: 52253-69-7
2-AMINO-4-PHENYLTHIAZOLE HYDROBROMIDE MONOHYDRATE
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- Product code: starshine_CAS52253-69-7
- Purity/Analytical Methods: >99.0%
52253-69-7 / 4-phenyl-1,3-thiazol-2-amine;hydrate;hydrobromide
Basic Information
CAS
52253-69-7
Multi CAS
Yes
Molecular Formula
BC9H11ORn2S
Molecular Weight
275.170000
Exact Mass
273.977550
InChI
InChI=1S/C9H8N2S.BrH.H2O/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;;/h1-6H,(H2,10,11);1H;1H2
InChIKey
SBVYKOGRUCDICV-UHFFFAOYSA-N
Physical Properties
Melting Point
354 to 358 °F (NTP, 1992)
Physical Description
2-amino-4-phenylthiazole hydrobromide monohydrate is a white powder. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.9
TPSA
70.41
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2.15
Consensus LogP
2.07
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
