1-amino-3-(decyloxy)propan-2-ol hydrochloride

• ChemBase ID: 156626
• Molecular Formular: C13H30ClNO2
• Molecular Mass: 267.8358
• Monoisotopic Mass: 267.19650689
• SMILES: CCCCCCCCCCOCC(CN)O.Cl
• Canonical SMILES: CCCCCCCCCCOCC(CN)O.Cl
• InChI: InChI=1S/C13H29NO2.ClH/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14;/h13,15H,2-12,14H2,1H3;1H
• InChIKey: JZGHZXCZUAJOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(decyloxy)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-(decyloxy)propan-2-ol hydrochloride
• Synonyms: 1-Amino-3-decyloxy-2-propanol hydrochloride; 1-氨基-3-癸氧基-2-丙醇 盐酸盐

Database IDs

• CAS Number: 60812-23-9
• MDL Number: MFCD01862886
• PubChem SID: 162250763; 24846091
• PubChem CID: 14552708

CALCULATED PROPERTIES

• Acid pKa: 14.115176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30206335
• LogD (pH = 7.4): 0.6148526
• Log P: 2.6885417
• Molar Refractivity: 68.4044 cm^3
• Polarizability: 27.513521 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble10 mg/mL, slightly turbid, almost colorless
• pH: 4-6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT)
• Ignition Residue: ≤0.2% (as SO4)
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C13H29NO2 · HCl