2-(1H-pyrrol-1-yl)ethan-1-amine

• ChemBase ID: 41117
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: n1(cccc1)CCN
• Canonical SMILES: NCCn1cccc1
• InChI: InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-5H,3,6-7H2
• InChIKey: HPDIRFBJYSOVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrrol-1-yl)ethanamine
• Synonyms: 2-(1H-pyrrol-1-yl)ethanamine; [2-(1H-pyrrol-1-yl)ethyl]amine; 2-(1H-Pyrrol-1-yl)ethanamine; 2-(1H-pyrrol-1-yl)ethan-1-amine; 2-(1H-Pyrrol-1-yl)-1-ethanamine

Database IDs

• CAS Number: 29709-35-1
• MDL Number: MFCD00958089
• PubChem SID: 162045880
• PubChem CID: 2763816

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5238516
• LogD (pH = 7.4): -1.7374724
• Log P: 0.4798222
• Molar Refractivity: 33.6633 cm^3
• Polarizability: 13.173365 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C @ 0.3mBar; 60°C/0.3mm
• Partition Coefficient: 0.315
• Hydrophobicity(logP): 0.461

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 90%; 95%; 95+%
• Empirical Formula (Hill Notation): C6H10N2

DETAILS

Sigma Aldrich - CBR00085

Other Notes
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Legal Information
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