CAS RN: 1550887-26-7
4-(Methoxymethyl)-1H-pyrrole-2-carboxylic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: LINM898235
1550887-26-7 / 4-(methoxymethyl)-1H-pyrrole-2-carboxylic acid
Basic Information
CAS
1550887-26-7
Multi CAS
No
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
COCC1=CNC(=C1)C(=O)O
InChI
InChI=1S/C7H9NO3/c1-11-4-5-2-6(7(9)10)8-3-5/h2-3,8H,4H2,1H3,(H,9,10)
InChIKey
HPGFFKIPZHRKMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.46
TPSA
62.32
LogP / Solubility
WLOGP
0.86
MLOGP
0.75
XLogP3
0.2
Consensus LogP
0.6
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
4-(Thiomorpholine-4-methyl) phenylboronic acid
- CAS RN: 1256358-60-7
- Product Code: LINT905192
-
4-(Hydroxymethyl)-1-[2-(piperidin-1-yl)ethyl]amino-9H-thioxanthen-9-one
- CAS RN: 16140-27-5
- Product Code: LINH905588
-
![CAS 16140-27-5 4-(Hydroxymethyl)-1-[2-(piperidin-1-yl)ethyl]amino-9H-thioxanthen-9-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/16140-27-5.png)
![CAS 1065657-51-3 4-(2-BENZO[D]OXAZOLYL)PHENYLBORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1065657-51-3.png)