2-(6-methoxy-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 130766
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: COc1ccc2c(c1)[nH]cc2CCN
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C11H14N2O/c1-14-9-2-3-10-8(4-5-12)7-13-11(10)6-9/h2-3,6-7,13H,4-5,12H2,1H3
• InChIKey: VOCGEKMEZOPDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-methoxy-1H-indol-3-yl)ethanamine
• Synonyms: 6-Methoxytryptamine; 2-(6-Methoxy-1H-indol-3-yl)ethanamine; 2-(6-Methoxy-1H-indol-3-yl)-ethylamine; 6-Methoxytryptamine; 3-(2-Aminoethyl)-6-methoxyindole; 3-(2-氨基乙基)-6-甲氧基吲哚; 6-甲氧基色胺

Database IDs

• CAS Number: 2736-21-2; 3610-36-4
• EC Number: 222-778-2
• MDL Number: MFCD00005663
• PubChem SID: 24897160; 162225044
• PubChem CID: 17654

CALCULATED PROPERTIES

• Acid pKa: 17.080763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6782118
• LogD (pH = 7.4): -0.93309003
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.224804 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline
• Melting Point: 146-147 °C(lit.)

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: 95+%; 97%; 99%
• Grade: analytical standard
• Empirical Formula (Hill Notation): C11H14N2O