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Molecule
Benzoxazole, 5-Chloro-2-[(5R)-Hexahydro-5-Methyl-1H-1,4-Diazepin-1-Yl]-, Hydrochloride (1:1)
CAS: 1266664-66-7 · C13H17Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1266664-66-7
- Molecular Formula
- C13H17Cl2N3O
- Molecular Mass
- 302.21 g/mol
Identifiers
CAS Registry Number
1266664-66-7
SMILES
C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cl
InChI Key
ZCQKTYRISREUFV-SBSPUUFOSA-N
InChI
InChI=1S/C13H16ClN3O.ClH/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h2-3,8-9,15H,4-7H2,1H3;1H/t9-;/m1./s1
Names and Synonyms
- Benzoxazole, 5-Chloro-2-[(5R)-Hexahydro-5-Methyl-1H-1,4-Diazepin-1-Yl]-, Hydrochloride (1:1) Systematic Name
- Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1) Synonym
- 5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.21 g/mol | CAS Common Chemistry |
| 302.20499999999987 g/mol | RDKit | |
| 302.205 g/mol | RDKit | |
| 302.199 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1C=CC=2OC(=NC2C1)N3CCNC(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClN3O.ClH/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h2-3,8-9,15H,4-7H2,1H3;1H/t9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCQKTYRISREUFV-SBSPUUFOSA-N | CAS Common Chemistry |
| Name | Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.300000000000004 Ų | RDKit |
| 41.3 Ų | RDKit | |
| LogP | 3.091200000000001 | RDKit |
| 3.0912 | RDKit | |
| 3.22 | chempirical lib | |
| Molar Refractivity | 80.56170000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 301.074867524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 302.21 g/mol. Edit any field — others recompute live.
