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CAS 1198097-97-0 Mirin molecular structure lightbox
CAS RN: 1198097-97-0

Mirin

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  • Product code: starshine_CAS1198097-97-0
  • Purity/Analytical Methods: >99.0%
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1198097-97-0 / (5Z)-2-amino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

2-amino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one | 2-amino-5-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one | SCHEMBL21296287

Standard CAS: 1198097-97-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1198097-97-0
Multi CAS
Yes
Molecular Formula
C10H8N2O2S
Molecular Weight
220.250000
Exact Mass
220.030649
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N=C(S2)N)O
InChI
InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5-
InChIKey
YBHQCJILTOVLHD-YVMONPNESA-N
Synonyms
2-amino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one 2-amino-5-[(4-hydroxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one SCHEMBL21296287 SCHEMBL25307633 SCHEMBL30553886

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.3
TPSA
75.68

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317 P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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