2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-6-amine

• ChemBase ID: 128227
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1Cc2cc3OCOc3cc2CC1N
• Canonical SMILES: NC1CCc2c(C1)cc1c(c2)OCO1
• InChI: InChI=1S/C11H13NO2/c12-9-2-1-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9H,1-3,6,12H2
• InChIKey: AWSBQWZZLBPUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-6-amine
• IUPAC Traditional name: MDAT
• Synonyms: MDAT

Database IDs

• CAS Number: 101625-35-8
• PubChem SID: 162222536
• PubChem CID: 36483
• Chemspider ID: 33531
• Wikipedia Title: MDAT

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.464312
• LogD (pH = 7.4): -0.9296541
• Log P: 1.5551332
• Molar Refractivity: 52.6341 cm^3
• Polarizability: 20.79668 Å^3
• Polar Surface Area: 44.48 Å^2

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled