CAS RN: 181880-42-2
1-(2-Methoxyphenyl)-N-methylmethanamine hydrochloride
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251128 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS181880-42-2
- Purity/Analytical Methods: >99.0%
181880-42-2 / 1-(2-methoxyphenyl)-N-methylmethanamine;hydrochloride
Basic Information
CAS
181880-42-2
Multi CAS
No
Molecular Formula
C9H14ClNO
Molecular Weight
187.660000
Exact Mass
187.076392
SMILES
CNCC1=CC=CC=C1OC.Cl
InChI
InChI=1S/C9H13NO.ClH/c1-10-7-8-5-3-4-6-9(8)11-2;/h3-6,10H,7H2,1-2H3;1H
InChIKey
QUSDCCXFZHIKQO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.01
TPSA
21.26
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1.84
Consensus LogP
1.76
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.56
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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