CAS RN: 1216545-76-4
(2-isopropoxyphenyl)MethanaMine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250215 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1216545-76-4
- Purity/Analytical Methods: >99.0%
1216545-76-4 / (2-propan-2-yloxyphenyl)methanamine;hydrochloride
Basic Information
CAS
1216545-76-4
Multi CAS
No
Molecular Formula
C10H16ClNO
Molecular Weight
201.690000
Exact Mass
201.092042
SMILES
CC(C)OC1=CC=CC=C1CN.Cl
InChI
InChI=1S/C10H15NO.ClH/c1-8(2)12-10-6-4-3-5-9(10)7-11;/h3-6,8H,7,11H2,1-2H3;1H
InChIKey
VZBADVXRIFIZLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.35
TPSA
35.25
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.35
Consensus LogP
2.26
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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