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CAS 1172986-17-2 4-Amino-6-bromo-3,4-dihydro-2H-S,S-dioxo-thiochromene hydrochloride molecular structure lightbox
CAS RN: 1172986-17-2

4-Amino-6-bromo-3,4-dihydro-2H-S,S-dioxo-thiochromene hydrochloride

  • Product code: SSC-017159
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1172986-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1172986-17-2 / 6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride

4-Amino-6-bromothiochroman 1,1-dioxide hydrochloride | MFCD11616744 | 6-Bromo-3,4-dihydro-2H-S,S-dioxo-thiochromen-4-amine hydrochloride

Standard CAS: 1172986-17-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1172986-17-2
Multi CAS
Yes
Molecular Formula
C9H11BrClNO2S
Molecular Weight
312.610000
Exact Mass
310.938240
SMILES
C1CS(=O)(=O)C2=C(C1N)C=C(C=C2)Br.Cl
InChI
InChI=1S/C9H10BrNO2S.ClH/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13;/h1-2,5,8H,3-4,11H2;1H
InChIKey
WJWWQTOZSPMWQL-UHFFFAOYSA-N
Synonyms
4-Amino-6-bromothiochroman 1,1-dioxide hydrochloride MFCD11616744 6-Bromo-3,4-dihydro-2H-S,S-dioxo-thiochromen-4-amine hydrochloride 6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride 2H-1-Benzothiopyran-4-amine, 6-bromo-3,4-dihydro-, 1,1-dioxide, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.99
TPSA
60.16

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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