1-(3,4-dihydro-2H-1-benzopyran-8-yloxy)-3-[(propan-2-yl)amino]propan-2-yl nitrate

• ChemBase ID: 797043
• Molecular Formular: C15H21N2O5
• Molecular Mass: 309.33764
• Monoisotopic Mass: 309.14504678
• SMILES: [CH]1COc2c(cccc2C1)OCC(CNC(C)C)O[N+](=O)[O-]
• Canonical SMILES: CC(NCC(O[N+](=O)[O-])COc1cccc2c1OC[CH]C2)C
• InChI: InChI=1S/C15H21N2O5/c1-11(2)16-9-13(22-17(18)19)10-21-14-7-3-5-12-6-4-8-20-15(12)14/h3-5,7,11,13,16H,6,8-10H2,1-2H3
• InChIKey: DOZFFUMJOSBMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-8-yloxy)-3-[(propan-2-yl)amino]propan-2-yl nitrate
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-8-yloxy)-3-(isopropylamino)propan-2-yl nitrate
• Synonyms: 8-(2-Hydroxy-3-(isopropylaMino)propoxy)chroMan-3-yl nitrate

Database IDs

• CAS Number: 81486-22-8

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5078828
• LogD (pH = 7.4): 1.0233724
• Log P: 2.8576
• Molar Refractivity: 79.078 cm^3
• Polarizability: 31.570671 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%