CAS RN: 119767-00-9
3-Furfuryl 2-pyrrolecarboxylate
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS119767-00-9
- Purity/Analytical Methods: >99.0%
119767-00-9 / furan-3-ylmethyl 1H-pyrrole-2-carboxylate
3-Furfuryl 2-pyrrolecarboxylate | Furan-3-ylmethyl 1H-pyrrole-2-carboxylate | 3-Furfuryl pyrrole-2-carboxylate
Basic Information
CAS
119767-00-9
Multi CAS
Yes
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
SMILES
C1=CNC(=C1)C(=O)OCC2=COC=C2
InChI
InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2
InChIKey
CSYQMTPUTVJNPT-UHFFFAOYSA-N
Synonyms
3-Furfuryl 2-pyrrolecarboxylate
Furan-3-ylmethyl 1H-pyrrole-2-carboxylate
3-Furfuryl pyrrole-2-carboxylate
3-?Furfuryl 2-?pyrrolecarboxylate
3-furylmethyl 1H-pyrrole-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.62
TPSA
55.23
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.5
Consensus LogP
1.73
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.49
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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