1H,2H,3H-naphtho[2,1-b]pyran-3-one

• ChemBase ID: 154201
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: c1ccc2c(c1)ccc1c2CCC(=O)O1
• Canonical SMILES: O=C1CCc2c(O1)ccc1c2cccc1
• InChI: InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2
• InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-naphtho[2,1-b]pyran-3-one
• IUPAC Traditional name: 1H,2H-naphtho[2,1-b]pyran-3-one
• Synonyms: 1,2-Dihydro-3H-naphtho[2,1-b]pyran-3-one; Splitomicin

Database IDs

• CAS Number: 5690-03-9
• MDL Number: MFCD08705254
• PubChem SID: 162248340; 24724608
• PubChem CID: 5269

CALCULATED PROPERTIES

• Log P: 2.875646
• Molar Refractivity: 56.9055 cm^3
• Polarizability: 23.402725 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.875646
• LogD (pH = 7.4): 2.875646

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H10O2

DETAILS

Sigma Aldrich - S4068

Biochem/physiol Actions
Sir2p (silent information regulator) and HDAC inhibitor.