CAS RN: 1129269-45-9
1-(o-tolyl)butan-1-amine 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.20260322 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1129269-45-9
- Purity/Analytical Methods: >99.0%
1129269-45-9 / 1-(2-methylphenyl)butan-1-amine;hydrochloride
1-(2-METHYLPHENYL)BUTAN-1-AMINE HYDROCHLORIDE | 1-(o-tolyl)butan-1-amine hydrochloride | 1-(2-methylphenyl)butan-1-amine;hydrochloride
Basic Information
CAS
1129269-45-9
Multi CAS
No
Molecular Formula
C11H18ClN
Molecular Weight
199.720000
Exact Mass
199.112777
SMILES
CCCC(C1=CC=CC=C1C)N.Cl
InChI
InChI=1S/C11H17N.ClH/c1-3-6-11(12)10-8-5-4-7-9(10)2;/h4-5,7-8,11H,3,6,12H2,1-2H3;1H
InChIKey
ZDTHPTJAFLCPOT-UHFFFAOYSA-N
Synonyms
1-(2-METHYLPHENYL)BUTAN-1-AMINE HYDROCHLORIDE
1-(o-tolyl)butan-1-amine hydrochloride
1-(2-methylphenyl)butan-1-amine;hydrochloride
1-(o-Tolyl)butan-1-amine HCl
MFCD28126392
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.26
TPSA
26.02
LogP / Solubility
WLOGP
3.22
MLOGP
2.83
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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