(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 144468
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cc2c(cc1O)C[C@H](CC2)N
• Canonical SMILES: N[C@@H]1Cc2cc(O)ccc2CC1
• InChI: InChI=1S/C10H13NO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h2,4,6,9,12H,1,3,5,11H2/t9-/m0/s1
• InChIKey: VIYAPIMIOKKYNF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: (7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: (S)-2-Amino-7-hydroxy-1,2,3,4-tetrahydronaphthalene; (S)-2-Amino-7-hydroxytetralin; (S)-7-Amino-5,6,7,8-tetrahydro-2-naphthol; (S)-2-AMino-7-hydroxytetralin

Database IDs

• CAS Number: 85951-60-6
• MDL Number: MFCD11506007
• PubChem SID: 162238683
• PubChem CID: 14750918

CALCULATED PROPERTIES

• Acid pKa: 10.531953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3897947
• LogD (pH = 7.4): -0.82739735
• Log P: 1.1801972
• Molar Refractivity: 48.8481 cm^3
• Polarizability: 18.944468 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C10H13NO

DETAILS

Sigma Aldrich - 734306

Packaging
1 g in glass bottle