[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine

• ChemBase ID: 306411
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: c1(nc2c(o1)ccc(c2)Cl)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C12H14ClN3O2/c13-8-1-2-11-10(5-8)15-12(18-11)16-3-4-17-9(6-14)7-16/h1-2,5,9H,3-4,6-7,14H2
• InChIKey: XWNXQWYCGICPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
• IUPAC Traditional name: [4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine
• Synonyms: 1-[4-(5-chloro-1,3-benzoxazol-2-yl)morpholin-2-yl]methanamine

Database IDs

• CAS Number: 1035840-13-1
• MDL Number: MFCD09701629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1670421
• LogD (pH = 7.4): 0.078267805
• Log P: 1.7604867
• Molar Refractivity: 68.1243 cm^3
• Polarizability: 27.538273 Å^3
• Polar Surface Area: 64.52 Å^2