CAS RN: 1138444-02-6
(1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)-methanol
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS1138444-02-6
- Purity/Analytical Methods: >99.0%
1138444-02-6 / [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
(1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)methanol | (1-(5-BROMO-3-NITROPYRIDIN-2-YL)PYRROLIDIN-3-YL)-METHANOL | [1-(5-bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl]methanol
Basic Information
CAS
1138444-02-6
Multi CAS
No
Molecular Formula
C10H12BrN3O3
Molecular Weight
302.120000
Exact Mass
301.006200
SMILES
C1CN(CC1CO)C2=C(C=C(C=N2)Br)[N+](=O)[O-]
InChI
InChI=1S/C10H12BrN3O3/c11-8-3-9(14(16)17)10(12-4-8)13-2-1-7(5-13)6-15/h3-4,7,15H,1-2,5-6H2
InChIKey
HDLFBYXQADTACU-UHFFFAOYSA-N
Synonyms
(1-(5-Bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl)methanol
(1-(5-BROMO-3-NITROPYRIDIN-2-YL)PYRROLIDIN-3-YL)-METHANOL
[1-(5-bromo-3-nitropyridin-2-yl)pyrrolidin-3-yl]methanol
MFCD11857670
DTXSID60673855
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66
TPSA
79.5
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.5
Consensus LogP
1.49
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
Customers Also Viewed
-
-
6-Iodo-3-methyl-3H-imidazo[4,5-b]pyridine
- CAS RN: 1138444-15-1
- Product Code: starshine_CAS1138444-15-1
- Purity/Analytical method: >99.0%
-
-
-
-
2-Bromo-N-hexadecylacetamide
- CAS RN: 1138445-61-0
- Product Code: starshine_CAS1138445-61-0
- Purity/Analytical method: >99.0%
![CAS 1138444-15-1 6-Iodo-3-methyl-3H-imidazo[4,5-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1138444-15-1.gif)
