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CAS 1008006-09-4 1-[4-(MORPHOLINE-4-SULFONYL)-2-NITRO-PHENYL]-PYRROLIDINE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1008006-09-4

1-[4-(MORPHOLINE-4-SULFONYL)-2-NITRO-PHENYL]-PYRROLIDINE-2-CARBOXYLIC ACID

  • Product code: SSC-001533
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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 1008006-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1008006-09-4 / 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid

1-[4-(Morpholine-4-sulfonyl)-2-nitro-phenyl]-pyrrolidine-2-carboxylic acid | 1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid | 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid

Standard CAS: 1008006-09-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1008006-09-4
Multi CAS
No
Molecular Formula
C15H19N3O7S
Molecular Weight
385.400000
Exact Mass
385.094371
SMILES
C1CC(N(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C15H19N3O7S/c19-15(20)13-2-1-5-17(13)12-4-3-11(10-14(12)18(21)22)26(23,24)16-6-8-25-9-7-16/h3-4,10,13H,1-2,5-9H2,(H,19,20)
InChIKey
VLXKCNCMNNMBSV-UHFFFAOYSA-N
Synonyms
1-[4-(Morpholine-4-sulfonyl)-2-nitro-phenyl]-pyrrolidine-2-carboxylic acid 1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid 1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid MFCD03988566 1-(4-(Morpholinosulfonyl)-2-nitrophenyl)pyrrolidine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
90.68
TPSA
130.29

LogP / Solubility

WLOGP
0.67
MLOGP
0.61
XLogP3
0.8
Consensus LogP
0.69
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-4.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
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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