(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 80588
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N[C@H]1c2c(cccc2)C[C@@H]1O
• Canonical SMILES: N[C@@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2/t8-,9-/m0/s1
• InChIKey: LOPKSXMQWBYUOI-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-Aminoindan-2-ol; (1R,2S)-1-Amino-2,3-dihydro-1H-inden-2-ol; (1R,2S)-1-Amino-2-hydroxyindane; (1S,2S)-(+)-trans-1-Amino-2-indanol; (1S,2S)-(+)-反式-1-氨基-2-茚醇

Database IDs

• CAS Number: 163061-74-3; 136030-00-7
• MDL Number: MFCD08275383; MFCD00216656
• PubChem SID: 162067708; 24884631
• PubChem CID: 6931156

CALCULATED PROPERTIES

• Acid pKa: 14.380486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3743553
• LogD (pH = 7.4): -1.1841465
• Log P: 0.5683349
• Molar Refractivity: 43.4737 cm^3
• Polarizability: 17.190062 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C; 142-146 °C
• Optical Rotation: [α]/D +23.0°, c = 1 in ethanol

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11NO

DETAILS

Sigma Aldrich - 663344

Packaging
1, 5 g in glass bottle