2-[(dimethylamino)methyl]-1,3-benzoxazol-5-amine

• ChemBase ID: 237188
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: n1c(oc2c1cc(N)cc2)CN(C)C
• Canonical SMILES: CN(Cc1nc2c(o1)ccc(c2)N)C
• InChI: InChI=1S/C10H13N3O/c1-13(2)6-10-12-8-5-7(11)3-4-9(8)14-10/h3-5H,6,11H2,1-2H3
• InChIKey: UHEGQCHRSZABRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-1,3-benzoxazol-5-amine
• Synonyms: 2-[(dimethylamino)methyl]-1,3-benzoxazol-5-amine

Database IDs

• MDL Number: MFCD18285726
• PubChem SID: 164293098
• PubChem CID: 59777016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7025357
• LogD (pH = 7.4): 0.01112727
• Log P: 0.5055027
• Molar Refractivity: 55.2932 cm^3
• Polarizability: 22.01438 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%