CAS RN: 1049751-84-9
6-chloride-thiochroMan-4-ylaMine,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.20250217 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1049751-84-9
- Purity/Analytical Methods: >99.0%
1049751-84-9 / 6-chloro-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
6-Chlorothiochroman-4-amine hydrochloride | 6-chloride-thiochroMan-4-ylaMine,hydrochloride | 6-chloro-3,4-dihydro-2H-thiochromen-4-ylamine hydrochloride
Basic Information
CAS
1049751-84-9
Multi CAS
No
Molecular Formula
C9H11Cl2NS
Molecular Weight
236.160000
Exact Mass
234.998926
SMILES
C1CSC2=C(C1N)C=C(C=C2)Cl.Cl
InChI
InChI=1S/C9H10ClNS.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-12-9;/h1-2,5,8H,3-4,11H2;1H
InChIKey
MUERRAOQPFXTNW-UHFFFAOYSA-N
Synonyms
6-Chlorothiochroman-4-amine hydrochloride
6-chloride-thiochroMan-4-ylaMine,hydrochloride
6-chloro-3,4-dihydro-2H-thiochromen-4-ylamine hydrochloride
6-chloro-3,4-dihydro-2H-1-benzothiopyran-4-amine hydrochloride
MFCD07838331
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.97
TPSA
26.02
LogP / Solubility
WLOGP
3.26
MLOGP
2.87
XLogP3
3.26
Consensus LogP
3.13
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-1.85
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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