Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1261269-04-8 / 3-(1H-imidazol-2-yl)aniline;hydrochloride
Basic Information
CAS
1261269-04-8
Multi CAS
No
Molecular Formula
C9H10ClN3
Molecular Weight
195.650000
Exact Mass
195.056325
SMILES
C1=CC(=CC(=C1)N)C2=NC=CN2.Cl
InChI
InChI=1S/C9H9N3.ClH/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;/h1-6H,10H2,(H,11,12);1H
InChIKey
MYQNJGGSUDCMPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.68
TPSA
54.7
LogP / Solubility
WLOGP
2.08
MLOGP
1.83
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
Ethyl 4-(2-BroMophenyl)thiazole-2-carboxylate
- CAS RN: 1261269-07-1
- Product Code: SSC-032438
-
-
-
3-fluoroquinoline-4-carbaldehyde
- CAS RN: 1261269-78-6
- Product Code: starshine_CAS1261269-78-6
- Purity/Analytical method: >99.0%
