{1-amino-1H,2H,3H-naphtho[2,1-b]pyran-2-yl}methanol hydrochloride

• ChemBase ID: 40025
• Molecular Formular: C14H16ClNO2
• Molecular Mass: 265.73534
• Monoisotopic Mass: 265.08695644
• SMILES: c12C(C(COc2ccc2c1cccc2)CO)N.Cl
• Canonical SMILES: OCC1COc2c(C1N)c1ccccc1cc2.Cl
• InChI: InChI=1S/C14H15NO2.ClH/c15-14-10(7-16)8-17-12-6-5-9-3-1-2-4-11(9)13(12)14;/h1-6,10,14,16H,7-8,15H2;1H
• InChIKey: VUFHLNMXAWIEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-amino-1H,2H,3H-naphtho[2,1-b]pyran-2-yl}methanol hydrochloride
• IUPAC Traditional name: {1-amino-1H,2H,3H-naphtho[2,1-b]pyran-2-yl}methanol hydrochloride
• Synonyms: (1-Amino-2,3-dihydro-1H-benzo[f]chromen-2-yl)-methanol hydrochloride; (1-amino-2,3-dihydro-1H-benzo[f]chromen-2-yl)methanol hydrochloride

Database IDs

• CAS Number: 321392-00-1
• MDL Number: MFCD00663795
• PubChem SID: 162044788
• PubChem CID: 24213723

CALCULATED PROPERTIES

• Acid pKa: 15.337599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7253714
• LogD (pH = 7.4): -0.42118353
• Log P: 1.1827457
• Molar Refractivity: 65.9957 cm^3
• Polarizability: 27.322704 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237 °C; 235-237°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%