3-(furan-2-yl)propan-1-amine

• ChemBase ID: 25278
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: c1(occc1)CCCN
• Canonical SMILES: NCCCc1ccco1
• InChI: InChI=1S/C7H11NO/c8-5-1-3-7-4-2-6-9-7/h2,4,6H,1,3,5,8H2
• InChIKey: BMBNEIGPGNXTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(furan-2-yl)propan-1-amine
• Synonyms: 3-(furan-2-yl)propan-1-amine; 3-(2-Furyl)-1-propanamine; 3-(2-furyl)-1-propanamine; 3-(2-Furyl)propan-1-amine

Database IDs

• CAS Number: 4428-38-0
• MDL Number: MFCD06589771
• PubChem SID: 160988585
• PubChem CID: 179114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2833397
• LogD (pH = 7.4): -1.7593731
• Log P: 0.7365833
• Molar Refractivity: 36.4323 cm^3
• Polarizability: 14.163973 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H11NO

DETAILS

Sigma Aldrich - CBR00236

Other Notes
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Legal Information
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