4-amino-4-(3-hydroxypropyl)heptane-1,7-diol

• ChemBase ID: 150293
• Molecular Formular: C10H23NO3
• Molecular Mass: 205.29452
• Monoisotopic Mass: 205.1677936
• SMILES: C(CC(CCCO)(CCCO)N)CO
• Canonical SMILES: OCCCC(CCCO)(CCCO)N
• InChI: InChI=1S/C10H23NO3/c11-10(4-1-7-12,5-2-8-13)6-3-9-14/h12-14H,1-9,11H2
• InChIKey: HACQKMWYOKGLET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-(3-hydroxypropyl)heptane-1,7-diol
• IUPAC Traditional name: 4-amino-4-(3-hydroxypropyl)heptane-1,7-diol
• Synonyms: Bis-homotris; 4-Amino-4-(3-hydroxypropyl)-1,7-heptanediol; 4-氨基-4-(3-羟丙基)-1,7-庚二醇

Database IDs

• CAS Number: 116747-79-6
• MDL Number: MFCD00083379
• PubChem SID: 162244454; 24862234
• PubChem CID: 4090108

CALCULATED PROPERTIES

• Acid pKa: 15.494438
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.9919548
• LogD (pH = 7.4): -3.3142288
• Log P: -0.98026186
• Molar Refractivity: 56.8855 cm^3
• Polarizability: 22.542822 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C(lit.)
• Boiling Point: 220-235 °C/0.5 mmHg(lit.)

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: 97%
• Linear Formula: H2NC(CH2CH2CH2OH)3

DETAILS

Sigma Aldrich - 361542

Packaging
1 g in glass bottle