4-(2-amino-1-hydroxyethyl)benzene-1,2-diol

• ChemBase ID: 156662
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1cc(c(cc1C(CN)O)O)O
• Canonical SMILES: NCC(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2
• InChIKey: SFLSHLFXELFNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol
• IUPAC Traditional name: noradrenaline
• Synonyms: (±)-α-(Aminomethyl)-3,4-dihydroxybenzyl alcohol; DL-Arterenol; DL-Noradrenaline; DL-Norepinephrine; (±)-α-(氨基甲基)-3,4-二羟基苄醇; DL-动脉醇; DL-降肾上腺素; DL-去甲肾上腺素

Database IDs

• CAS Number: 138-65-8
• EC Number: 205-337-9
• MDL Number: MFCD00066505
• Beilstein Number: 2210994
• PubChem SID: 162250799
• PubChem CID: 951

CALCULATED PROPERTIES

• Acid pKa: 9.500885
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0654356
• LogD (pH = 7.4): -1.8244592
• Log P: -0.6835134
• Molar Refractivity: 44.4557 cm^3
• Polarizability: 17.37873 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~190 °C (dec.)

Safety Information

• RTECS: DN6300000
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 28-41
• Safety Statements: 28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT)
• Grade: purum
• Linear Formula: (HO)2C6H3CH(OH)CH2NH2