CAS RN: 99580-50-4
2-aMino-3-cyano-4-hydroxythiophene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS99580-50-4
- Purity/Analytical Methods: >99.0%
99580-50-4 / 2-amino-4-hydroxythiophene-3-carbonitrile
Basic Information
CAS
99580-50-4
Multi CAS
Yes
Molecular Formula
C5H4N2OS
Molecular Weight
140.170000
Exact Mass
140.004434
InChI
InChI=1S/C5H4N2OS/c6-1-3-4(8)2-9-5(3)7/h2,8H,7H2
InChIKey
BBSSHLOVHLENAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
35.11
TPSA
70.04
LogP / Solubility
WLOGP
0.91
MLOGP
0.79
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
Class (SILICOS-IT)
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)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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