[4-(3-aminobutyl)phenyl]methanol hydrochloride

• ChemBase ID: 297790
• Molecular Formular: C11H18ClNO
• Molecular Mass: 215.71972
• Monoisotopic Mass: 215.10769188
• SMILES: CC(CCc1ccc(cc1)CO)N.Cl
• Canonical SMILES: OCc1ccc(cc1)CCC(N)C.Cl
• InChI: InChI=1S/C11H17NO.ClH/c1-9(12)2-3-10-4-6-11(8-13)7-5-10;/h4-7,9,13H,2-3,8,12H2,1H3;1H
• InChIKey: AVPXSHSBWAGEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-aminobutyl)phenyl]methanol hydrochloride
• IUPAC Traditional name: [4-(3-aminobutyl)phenyl]methanol hydrochloride
• Synonyms: 4-(4-Methoxyphenyl)-2-butylamine hydrochloride; 1-(4-Methoxyphenyl)propylamine hydrochloride; 3-Amino-1-(4-methoxyphenyl)butane hydrochloride; 3-氨基-1-(4-甲氧基苯基)丁烷盐酸盐

Database IDs

• MDL Number: MFCD09698679
• PubChem SID: 180683321
• PubChem CID: 73995233

CALCULATED PROPERTIES

• Acid pKa: 15.0525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.543787
• LogD (pH = 7.4): -1.1626728
• Log P: 1.4814694
• Molar Refractivity: 55.1221 cm^3
• Polarizability: 21.618406 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%