2-[2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 31240
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)CN1CCOCC1
• Canonical SMILES: OC(=O)Cn1c(CN2CCOCC2)nc2c1cccc2
• InChI: InChI=1S/C14H17N3O3/c18-14(19)10-17-12-4-2-1-3-11(12)15-13(17)9-16-5-7-20-8-6-16/h1-4H,5-10H2,(H,18,19)
• InChIKey: APEIPEJRELBPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(morpholin-4-ylmethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(morpholin-4-ylmethyl)-1H-benzimidazol-1-yl]acetic acid; (2-Morpholin-4-ylmethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• CAS Number: 886851-65-6
• MDL Number: MFCD07397468
• PubChem SID: 160994547
• PubChem CID: 6494230

CALCULATED PROPERTIES

• Acid pKa: 3.7538874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0815494
• LogD (pH = 7.4): -2.4374027
• Log P: -0.90459806
• Molar Refractivity: 72.894 cm^3
• Polarizability: 29.53277 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%