CAS RN: 771580-80-4
1-(2-chloro-3,4-dimethoxyphenyl)methanamine
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.20250705 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS771580-80-4
- Purity/Analytical Methods: >99.0%
771580-80-4 / (2-chloro-3,4-dimethoxyphenyl)methanamine
Basic Information
CAS
771580-80-4
Multi CAS
Yes
Molecular Formula
C9H12CLNO2
Molecular Weight
201.650000
Exact Mass
201.055656
InChI
InChI=1S/C9H12ClNO2/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-4H,5,11H2,1-2H3
InChIKey
ICXCMFMUKTWQLK-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
3
H-bond donors
1
Molar refractivity
52.45
TPSA
44.48
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.66
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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