6-amino-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 83374
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: O=C1c2c(cc(cc2)N)CCC1
• Canonical SMILES: Nc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2
• InChIKey: BEVVUJBVEXJGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-amino-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-amino-1,2,3,4-tetrahydronaphthalen-1-one; 6-Amino-3,4-dihydro-1(2H)-naphthalenone; 6-Amino-1-tetralone; 6-Amino-1,2,3,4-tetrahydronaphthalen-1-one; 6-Amino-3,4-dihydronaphthalen-1(2H)-one; 6-Amino-3,4-dihydro-1(2H)-naphthalenone; 6-Amino-1-tetralone; 6-氨基-1-四氢萘酮; 6-氨基-3,4-二氢-1(2H)-萘酮; 6-氨基-1,2,3,4-四氢萘-1-酮

Database IDs

• CAS Number: 3470-53-9
• MDL Number: MFCD00099462
• PubChem SID: 162070492; 24885428
• PubChem CID: 339537

CALCULATED PROPERTIES

• Acid pKa: 17.193644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.451092
• LogD (pH = 7.4): 1.4521848
• Log P: 1.4521987
• Molar Refractivity: 49.0271 cm^3
• Polarizability: 18.153807 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 128-130°C; 128-132 °C

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25
• Safety Statements: 36-45; 45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11NO

DETAILS

Sigma Aldrich - 678422

Packaging
1, 10 g in glass bottle