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
- Available purity: >97%
- Inventory rows with stock: 6
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 3 In Stock | Hong Kong | Inquiry |
| 0.1g | >97% | 3 In Stock | Beijing | Inquiry |
| 0.25g | -- | 3 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 3 In Stock | Shenzhen | Inquiry |
| 1g | -- | 1 In Stock | Shanghai | Inquiry |
| 1g | >97% | 1 In Stock | Shenzhen | Inquiry |
1379971-06-8 / 2-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride
Basic Information
CAS
1379971-06-8
Multi CAS
No
Molecular Formula
C9H13Cl2NO
Molecular Weight
222.110000
Exact Mass
221.037419
SMILES
C1=CC(=CC=C1CC(CO)N)Cl.Cl
InChI
InChI=1S/C9H12ClNO.ClH/c10-8-3-1-7(2-4-8)5-9(11)6-12;/h1-4,9,12H,5-6,11H2;1H
InChIKey
VLDWUIKCXWULET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.47
TPSA
46.25
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1380088-03-8 1-[3-[1-([1,1′-Biphenyl]-3-ylMethyl)-1H-1,2,3-triazol-5-yl]phenyl]-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyriMidin-4-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1380088-03-8.gif)
