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

• ChemBase ID: 25149
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCN
• Canonical SMILES: NCCc1nc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C10H13N3O/c1-14-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4-5,11H2,1H3,(H,12,13)
• InChIKey: FBEXKNOXRQGGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethan-1-amine; 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethanamine; 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(6-Methoxy-1H-benzimidazol-2-yl)ethanamine; 2-(5-Methoxy-1H-benzimidazol-2-yl)ethylamine; 2-(2-Aminoethyl)-5-methoxy-1H-benzimidazole

Database IDs

• CAS Number: 3998-58-1
• MDL Number: MFCD06410896; MFCD08669760
• PubChem SID: 160988456
• PubChem CID: 24252557

CALCULATED PROPERTIES

• Acid pKa: 12.376998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9357014
• LogD (pH = 7.4): -1.6751257
• Log P: 0.53778034
• Molar Refractivity: 53.9315 cm^3
• Polarizability: 22.302933 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%