5-aminonaphthalene-1-sulfonic acid

• ChemBase ID: 4828
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: c1ccc2c(c1S(=O)(=O)O)cccc2N
• Canonical SMILES: Nc1cccc2c1cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)
• InChIKey: DQNAQOYOSRJXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminonaphthalene-1-sulfonic acid
• IUPAC Traditional name: 5-aminonaphthalene-1-sulfonic acid
• Synonyms: 5-aminonaphthalene-1-sulfonic acid; 1-NAPHTHYLAMINE-5-SULFONIC ACID; Laurent's acid; 5-Aminonaphthalene-1-sulfonic acid; 1-Naphthylamine-5-sulfonic acid; Laurent’s acid; 5-Amino-1-naphthalenesulfonic acid; 5-amino-1-Naphthalenesulfonic acid; 5-氨基萘-1-磺酸; 5-氨基-1-萘磺酸; Laurent 酸; 1-萘胺-5-磺酸

Database IDs

• CAS Number: 84-89-9
• EC Number: 201-571-0
• MDL Number: MFCD00014315
• Beilstein Number: 2214149
• Merck Index: 146404
• PubChem SID: 99443647; 24886128; 160968260
• PubChem CID: 6793

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.9353927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60924953
• LogD (pH = 7.4): -1.0516539
• Log P: 1.0918306
• Molar Refractivity: 57.8311 cm^3
• Polarizability: 23.542414 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.92
• LOG S: -2.29
• Solubility (Water): 1.14e+00 g/l

PROPERTIES

Physical Property

• Melting Point: >300°C
• Hydrophobicity(logP): -0.698

Safety Information

• RTECS: QK1270500
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314-H332; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: ≥90% (T); 95%; 98%; tech. 90%
• Grade: technical
• Empirical Formula (Hill Notation): C10H9NO3S

DETAILS

MP Biomedicals - 05211412

MP Biomedicals Rare Chemical collection

DrugBank - DB07176

Drug information: experimental

Sigma Aldrich - 70800

Packaging
100 g in poly bottle