CAS RN: 1183512-25-5
7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260622 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1183512-25-5
- Purity/Analytical Methods: >99.0%
1183512-25-5 / 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine | RefChem:545250 | 983-267-4
Basic Information
CAS
1183512-25-5
Multi CAS
No
Molecular Formula
C9H11NO2S
Molecular Weight
197.260000
Exact Mass
197.051050
SMILES
CSC1=CC2=C(C=C1N)OCCO2
InChI
InChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3
InChIKey
BOXXRJVACCXEKH-UHFFFAOYSA-N
Synonyms
7-(methylsulfanyl)-2,3-dihydro-1,4-benzodioxin-6-amine
RefChem:545250
983-267-4
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
MFCD12823585
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.63
TPSA
44.48
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.5
Consensus LogP
1.6
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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