CAS RN: 175137-08-3
METHYL 3-AMINO-5-(4-FLUOROPHENYL)THIOPHENE-2-CARBOXYLATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS175137-08-3
- Purity/Analytical Methods: >99.0%
175137-08-3 / methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate
Basic Information
CAS
175137-08-3
Multi CAS
No
Molecular Formula
C12H10FNO2S
Molecular Weight
251.280000
Exact Mass
251.041628
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)F)N
InChI
InChI=1S/C12H10FNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
InChIKey
YIBRKYVKVWTHEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.46
TPSA
52.32
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
3.4
Consensus LogP
2.97
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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