(3R)-3-amino-2,3-dihydro-1H-inden-5-ol

• ChemBase ID: 140822
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1cc2c(cc1O)[C@@H](CC2)N
• Canonical SMILES: Oc1ccc2c(c1)[C@H](N)CC2
• InChI: InChI=1S/C9H11NO/c10-9-4-2-6-1-3-7(11)5-8(6)9/h1,3,5,9,11H,2,4,10H2/t9-/m1/s1
• InChIKey: MOUPGBDOLGDVNW-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-2,3-dihydro-1H-inden-5-ol
• IUPAC Traditional name: (3R)-3-amino-2,3-dihydro-1H-inden-5-ol
• Synonyms: (R)-(-)-1-Amino-6-hydroxyindan; (R)-(-)-1-氨基-6-羟基茚满

Database IDs

• CAS Number: 169105-01-5
• MDL Number: MFCD04972514
• PubChem SID: 162235062
• PubChem CID: 14873464

CALCULATED PROPERTIES

• Acid pKa: 9.931181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6317732
• LogD (pH = 7.4): -0.5823784
• Log P: 0.7886799
• Molar Refractivity: 44.0931 cm^3
• Polarizability: 17.175287 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-205 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 675377

Packaging
1 g in glass bottle