CAS RN: 113602-62-3
1H-Pyrrole-2-carboxylic acid, 3-hydroxy-1-Methyl-, Methyl ester
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS113602-62-3
- Purity/Analytical Methods: >99.0%
113602-62-3 / methyl 3-hydroxy-1-methylpyrrole-2-carboxylate
Methyl 3-hydroxy-1-methyl-1H-pyrrole-2-carboxylate | methyl 3-hydroxy-1-methylpyrrole-2-carboxylate | MFCD12924083
Basic Information
CAS
113602-62-3
Multi CAS
Yes
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
CN1C=CC(=C1C(=O)OC)O
InChI
InChI=1S/C7H9NO3/c1-8-4-3-5(9)6(8)7(10)11-2/h3-4,9H,1-2H3
InChIKey
HJHSYAMEFMNNBD-UHFFFAOYSA-N
Synonyms
Methyl 3-hydroxy-1-methyl-1H-pyrrole-2-carboxylate
methyl 3-hydroxy-1-methylpyrrole-2-carboxylate
MFCD12924083
SCHEMBL9826739
DTXSID40715989
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.42
TPSA
51.46
LogP / Solubility
WLOGP
0.52
MLOGP
0.45
XLogP3
1
Consensus LogP
0.66
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-3.3
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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