(3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol

• ChemBase ID: 3913
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C#CCN[C@@H]1CCc2c1cc(cc2)O
• Canonical SMILES: Oc1cc2[C@@H](CCc2cc1)NCC#C
• InChI: InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
• InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol
• IUPAC Traditional name: (3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-ol
• Synonyms: 5-Hydroxy-N-Propargyl-1(R)-Aminoindan

Database IDs

• PubChem SID: 46507374; 160967348
• PubChem CID: 5289289

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.730754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.60929984
• LogD (pH = 7.4): 1.1147711
• Log P: 1.8533162
• Molar Refractivity: 56.4479 cm^3
• Polarizability: 21.607418 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.32
• LOG S: -3.44
• Solubility (Water): 6.79e-02 g/l

DETAILS

DrugBank - DB04307

Drug information: experimental