(5-methoxy-1,3-benzoxazol-2-yl)methanamine hydrochloride

• ChemBase ID: 33189
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: n1c2c(oc1CN)ccc(c2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CN.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c1-12-6-2-3-8-7(4-6)11-9(5-10)13-8;/h2-4H,5,10H2,1H3;1H
• InChIKey: CRNGLTRYHBKJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methoxy-1,3-benzoxazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-methoxy-1,3-benzoxazol-2-yl)methanamine hydrochloride
• Synonyms: 1-(5-Methoxy-1,3-benzoxazol-2-yl)methanamine monohydrochloride; (5-Methoxy-1,3-benzoxazol-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD11696398
• PubChem SID: 160996496
• PubChem CID: 44118453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4135568
• LogD (pH = 7.4): 0.11107901
• Log P: 0.36112902
• Molar Refractivity: 46.9867 cm^3
• Polarizability: 19.704546 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H11ClN2O2

DETAILS

Sigma Aldrich - CBR01062

Analysis Note
may contain trace amounts of triphenylphosphine oxide
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.