![CAS 1335729-51-5 (S)-1-(Benzo[d][1,3]dioxol-5-yl)butan-1-amine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1335729-51-5.gif)
CAS RN: 1335729-51-5
(S)-1-(Benzo[d][1,3]dioxol-5-yl)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.20250120 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1335729-51-5
- Purity/Analytical Methods: >99.0%
1335729-51-5 / (1S)-1-(1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
Basic Information
CAS
1335729-51-5
Multi CAS
No
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
CCC[C@@H](C1=CC2=C(C=C1)OCO2)N.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10;/h4-6,9H,2-3,7,12H2,1H3;1H/t9-;/m0./s1
InChIKey
JJVFJKLPESJUDV-FVGYRXGTSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.65
TPSA
44.48
LogP / Solubility
WLOGP
2.64
MLOGP
2.32
XLogP3
2.64
Consensus LogP
2.53
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.25
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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