Back to Search
Argatroban
CAS: 74863-84-6 | C23H36N6O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74863-84-6
Molecular Formula:
C23H36N6O5S
Molecular Mass:
508.65 g/mol
Names and Synonyms:
Argatroban
2-Piperidinecarboxylic acid, 1-[(2S)-5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, (2R,4R)-
2-Piperidinecarboxylic acid, 1-[5-[(aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-, [2R-[1(2S*),2α,4β]]-[partial]-
(2R,4R)-1-[(2S)-5-[(Aminoiminomethyl)amino]-1-oxo-2-[[(1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl]amino]pentyl]-4-methyl-2-piperidinecarboxylic acid
MD 805
MCI 9038
Argipidine
Argatroban
Novastan
OM 805
GN 1600
Slonnon
DK 7419
MQPA
Acova
Argipidin
Argatra
Identifiers:
SMILES:
CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
InChI:
InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1
Key Properties
Melting Point
188-191 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.65 g/mol | CAS Common Chemistry |
| 508.6450000000003 g/mol | RDKit | |
| 508.246789252 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(NS(=O)(=O)C=2C=CC=C3C2NCC(C)C3)CCCNC(=N)N)CCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KXNPVXPOPUZYGB-IOVMHBDKSA-N | CAS Common Chemistry |
| Melting Point | 188-191 °C | CAS Common Chemistry |
| Name | Argatroban | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 177.71 Ų | RDKit |
| LogP | 0.9125700000000025 | RDKit |
| Molar Refractivity | 132.59480000000002 | RDKit |
