CAS RN: 1678513-97-7
BMeS-p-A
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: SSC-073201
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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1678513-97-7 / 2,5-bis(methylsulfonyl)benzene-1,4-diamine
Basic Information
CAS
1678513-97-7
Multi CAS
No
Molecular Formula
C8H12N2O4S2
Molecular Weight
264.300000
Exact Mass
264.023849
SMILES
CS(=O)(=O)C1=CC(=C(C=C1N)S(=O)(=O)C)N
InChI
InChI=1S/C8H12N2O4S2/c1-15(11,12)7-3-6(10)8(4-5(7)9)16(2,13)14/h3-4H,9-10H2,1-2H3
InChIKey
PBKAXANOUZYEDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
61.49
TPSA
120.32
LogP / Solubility
WLOGP
-0.34
MLOGP
-0.29
XLogP3
0.1
Consensus LogP
-0.18
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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![CAS 58721-74-7 1,2,3,3,8-Pentamethyl-5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,2-g]quinolin-7(8H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/p2441-jpgcontextbwfzdgvyfhjvb3r8mzgxmdv8aw1hz2uvanblz3xonjavagjmlzg5mzixmzuxnde0mdyvudi0ndeuanbnfgzhngziyjayzthhmmfhmzq1mtg3yjnjyzexy2q2nte3mdk3owe1ytu4nzqyyzy4nzrkm2vlytu4yjy4yza4yzu.jpeg)
