(3S)-2,3,4,5-tetrahydropyridin-3-amine

• ChemBase ID: 4077
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N[C@H]1CCC=NC1
• Canonical SMILES: N[C@H]1CCC=NC1
• InChI: InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m0/s1
• InChIKey: SEECZTVWJNGUEJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2,3,4,5-tetrahydropyridin-3-amine
• IUPAC Traditional name: (3S)-2,3,4,5-tetrahydropyridin-3-amine
• Synonyms: (3s)-2,3,4,5-Tetrahydropyridin-3-Amine

Database IDs

• PubChem SID: 46509089; 160967511
• PubChem CID: 21145267

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.327066
• LogD (pH = 7.4): -3.093206
• Log P: -0.6558382
• Molar Refractivity: 29.1874 cm^3
• Polarizability: 11.465073 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.25
• LOG S: -0.82
• Solubility (Water): 1.48e+01 g/l

DETAILS

DrugBank - DB04504

Drug information: experimental