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CAS 1008673-55-9 4-METHYLSULFANYL-2-[4-(MORPHOLINE-4-SULFONYL)-2-NITRO-PHENYLAMINO]-BUTYRIC ACID molecular structure lightbox
CAS RN: 1008673-55-9

4-METHYLSULFANYL-2-[4-(MORPHOLINE-4-SULFONYL)-2-NITRO-PHENYLAMINO]-BUTYRIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-001608
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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: ≥95%
  • 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 1008673-55-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1008673-55-9 / 4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid

4-Methylsulfanyl-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-butyric acid | 4-(methylsulfanyl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid | 4-(Methylthio)-2-((4-(morpholinosulfonyl)-2-nitrophenyl)amino)butanoic acid

Standard CAS: 1008673-55-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1008673-55-9
Multi CAS
No
Molecular Formula
C15H21N3O7S2
Molecular Weight
419.500000
Exact Mass
419.082092
SMILES
CSCCC(C(=O)O)NC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O7S2/c1-26-9-4-13(15(19)20)16-12-3-2-11(10-14(12)18(21)22)27(23,24)17-5-7-25-8-6-17/h2-3,10,13,16H,4-9H2,1H3,(H,19,20)
InChIKey
SRQVPUSHNDVRPW-UHFFFAOYSA-N
Synonyms
4-Methylsulfanyl-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-butyric acid 4-(methylsulfanyl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid 4-(Methylthio)-2-((4-(morpholinosulfonyl)-2-nitrophenyl)amino)butanoic acid 4-methylsulfanyl-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)butanoic acid 4-(Methylthio)-2-[[4-(morpholinosulfonyl)-2-nitrophenyl]amino]butanoic Acid

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
100.72
TPSA
139.08

LogP / Solubility

WLOGP
1.23
MLOGP
1.11
XLogP3
1.7
Consensus LogP
1.35
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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