(1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol

• ChemBase ID: 6257
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O[C@H]1c2ccccc2CC[C@@H]1N
• Canonical SMILES: N[C@H]1CCc2c([C@@H]1O)cccc2
• InChI: InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1
• InChIKey: IIMSEFZOOYSTDO-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
• Synonyms: TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

Database IDs

• PubChem SID: 99445125; 160969682
• PubChem CID: 6420130

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888779
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9670434
• LogD (pH = 7.4): -0.96913534
• Log P: 1.0129036
• Molar Refractivity: 48.0747 cm^3
• Polarizability: 19.035189 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.28
• LOG S: -1.18
• Solubility (Water): 1.08e+01 g/l

DETAILS

DrugBank - DB08654

Drug information: experimental