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Molecule
Fasudil Hydrochloride
CAS: 105628-07-7 · C14H18ClN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105628-07-7
- Molecular Formula
- C14H18ClN3O2S
- Molecular Mass
- 327.84 g/mol
Identifiers
CAS Registry Number
105628-07-7
SMILES
Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChI Key
LFVPBERIVUNMGV-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
Names and Synonyms
- Fasudil Hydrochloride Common Name
- Isoquinoline, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-, hydrochloride (1:1) Synonym
- 1H-1,4-Diazepine, hexahydro-1-(5-isoquinolinylsulfonyl)-, monohydrochloride Synonym
- 1-(5-Isoquinolinesulfonyl)homopiperazine hydrochloride Synonym
- Eril Synonym
- Fasudil hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.84 g/mol | CAS Common Chemistry |
| 327.8370000000002 g/mol | RDKit | |
| 327.837 g/mol | RDKit | |
| 327.827 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(C1=CC=CC=2C=NC=CC21)N3CCNCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LFVPBERIVUNMGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (approx) | CAS Common Chemistry |
| Name | Fasudil hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.300000000000004 Ų | RDKit |
| 62.3 Ų | RDKit | |
| LogP | 1.6406000000000003 | RDKit |
| 1.6406 | RDKit | |
| Molar Refractivity | 85.23650000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 327.080825496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 327.84 g/mol. Edit any field — others recompute live.
