2-[(3,4,5,6-tetrahydropyridin-2-yl)amino]acetic acid

• ChemBase ID: 121003
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1=C(NCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CNC1=NCCCC1
• InChI: InChI=1S/C7H12N2O2/c10-7(11)5-9-6-3-1-2-4-8-6/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: SBZPVJZUCUMSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5,6-tetrahydropyridin-2-yl)amino]acetic acid
• IUPAC Traditional name: (3,4,5,6-tetrahydropyridin-2-ylamino)acetic acid
• Synonyms: 2-((3,4,5,6-tetrahydropyridin-2-yl)amino)acetic acid; N-(3,4,5,6-tetrahydro-2-pyridinyl)glycine

Database IDs

• CAS Number: 13754-02-4
• MDL Number: MFCD15203786
• PubChem SID: 162215356
• PubChem CID: 22446594

CALCULATED PROPERTIES

• Acid pKa: 3.0408251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9557922
• LogD (pH = 7.4): -1.9547204
• Log P: -1.954645
• Molar Refractivity: 39.8973 cm^3
• Polarizability: 15.329303 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true