![CAS 1095822-86-8 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1095822-86-8.gif)
CAS RN: 1095822-86-8
6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250805 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1095822-86-8
- Purity/Analytical Methods: >99.0%
1095822-86-8 / 6-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
6-Methyl-7H-Pyrrolo[2,3-d]pyrimidin-4-carboxylic acid | 6-METHYL-7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLIC ACID | MFCD20527789
Basic Information
CAS
1095822-86-8
Multi CAS
Yes
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
CC1=CC2=C(N=CN=C2N1)C(=O)O
InChI
InChI=1S/C8H7N3O2/c1-4-2-5-6(8(12)13)9-3-10-7(5)11-4/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKey
REYKGBWXYPDCBV-UHFFFAOYSA-N
Synonyms
6-Methyl-7H-Pyrrolo[2,3-d]pyrimidin-4-carboxylic acid
6-METHYL-7H-PYRROLO[2,3-D]PYRIMIDINE-4-CARBOXYLIC ACID
MFCD20527789
SCHEMBL12590790
SB14148
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.59
TPSA
78.87
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-3.12
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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