(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine

• ChemBase ID: 262516
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c12cc(ccc1OCCO2)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C10H13NO2/c1-7(11)8-2-3-9-10(6-8)13-5-4-12-9/h2-3,6-7H,4-5,11H2,1H3/t7-/m0/s1
• InChIKey: ABUSRLBOAUOYSM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
• Synonyms: (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD06762018
• PubChem SID: 164318426
• PubChem CID: 7047684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9722258
• LogD (pH = 7.4): -1.1547751
• Log P: 1.0287218
• Molar Refractivity: 49.9076 cm^3
• Polarizability: 19.838245 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%