1-methanesulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 62768
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CN(Cc2cnccc2)CC1)C
• Canonical SMILES: OC(=O)C1CN(CCN(C1)S(=O)(=O)C)Cc1cccnc1
• InChI: InChI=1S/C13H19N3O4S/c1-21(19,20)16-6-5-15(9-12(10-16)13(17)18)8-11-3-2-4-14-7-11/h2-4,7,12H,5-6,8-10H2,1H3,(H,17,18)
• InChIKey: SBHSKKJOZNMAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-Methanesulfonyl-4-pyridin-3-ylmethyl-[1,4]diazepane-6-carboxylic acid

Database IDs

• MDL Number: MFCD18381743
• PubChem SID: 162028507
• PubChem CID: 66510023

CALCULATED PROPERTIES

• Acid pKa: 2.6233552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7591717
• LogD (pH = 7.4): -4.0829415
• Log P: -3.758037
• Molar Refractivity: 77.207 cm^3
• Polarizability: 30.865023 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false