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CAS 207612-93-9 N-(carboxymethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl) molecular structure lightbox
CAS RN: 207612-93-9

N-(carboxymethyl)-N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)

  • Product code: SSC-097713
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 5g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 207612-93-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 3 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry

207612-93-9 / 2-[carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid;4-methylbenzenesulfonic acid

Standard CAS: 207612-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207612-93-9
Multi CAS
No
Molecular Formula
C17H20N2O9S
Molecular Weight
428.400000
Exact Mass
428.088951
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=O)N(C1=O)CCN(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H12N2O6.C7H8O3S/c13-7-1-2-8(14)12(7)4-3-11(5-9(15)16)6-10(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h1-2H,3-6H2,(H,15,16)(H,17,18);2-5H,1H3,(H,8,9,10)
InChIKey
HDLHNIUDZCKIRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
98.57
TPSA
169.59

LogP / Solubility

WLOGP
-0.38
MLOGP
-0.3
XLogP3
-0.38
Consensus LogP
-0.35
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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