[(1R*,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]methanol

• ChemBase ID: 806294
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(O)[C@@H]1[C@@H](c2c(C1)cccc2)N
• Canonical SMILES: OC[C@H]1Cc2c([C@H]1N)cccc2
• InChI: InChI=1S/C10H13NO/c11-10-8(6-12)5-7-3-1-2-4-9(7)10/h1-4,8,10,12H,5-6,11H2/t8-,10+/m1/s1
• InChIKey: NUYCSMIPFIJMQL-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R*,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]methanol
• IUPAC Traditional name: [(1R*,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]methanol
• Synonyms: (CIS-1-AMINO-INDAN-2-YL)-METHANOL

Database IDs

• CAS Number: 55270-04-7

CALCULATED PROPERTIES

• Acid pKa: 15.4005375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3674877
• LogD (pH = 7.4): -1.3739079
• Log P: 0.61308944
• Molar Refractivity: 48.4137 cm^3
• Polarizability: 19.036755 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%