2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

• ChemBase ID: 102677
• Molecular Formular: C9H19NO4
• Molecular Mass: 205.25146
• Monoisotopic Mass: 205.13140809
• SMILES: CC(C)(CO)C(O)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)C(C(CO)(C)C)O
• InChI: InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
• InChIKey: SNPLKNRPJHDVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
• IUPAC Traditional name: panthenol
• Synonyms: (±)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramide; (±)-2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide; DL-Panthenol; D-Panthenol; DL-Pantothenol; 2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide; D-Pantothenyl alcohol; D-(+)-α-β-dihydroxy-n-3-hydroxypropyl-β, β-dimethylbutyramide; Dexpanthenol; Provitamin B; D-PANTOTHENOL; DL-Pantothenyl alcohol; 2,4-Dihydroxy-3,3-dimethylbutyric 3-hydroxypropylamide; DL-PANTOTHENOL; Bepanthen; Panthenol; (±)-α,γ-二羟基-N-(3-羟丙基)-β,β-二甲基丁酰胺; DL-泛酸醇; DL-2,4-二羟基-N-(3-羟丙基)-3,3-二甲基丁酰胺; DL-泛醇; D-泛醇; DL-泛酰醇

Database IDs

• CAS Number: 16485-10-2; 81-13-0
• EC Number: 201-327-3; 240-540-6
• MDL Number: MFCD00002944; MFCD00065006
• Beilstein Number: 1724947; 1724945, 1724947 R; 1724945
• Merck Index: 142947
• PubChem SID: 162091260; 24857810; 24886962
• PubChem CID: 4678
• CHEBI ID: 27373
• ATC CODE: A11HA30; S01XA12; D03AX03
• CHEMBL: 1200979
• Chemspider ID: 4516
• KEGG ID: D03726
• MeSH Name: dexpanthenol
• Unique Ingredient Identifier: 1O6C93RI7Z
• Wikipedia Title: Panthenol

CALCULATED PROPERTIES

• Acid pKa: 12.68587
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7005135
• LogD (pH = 7.4): -1.7005156
• Log P: -1.7005135
• Molar Refractivity: 51.8848 cm^3
• Polarizability: 20.455023 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: 66 - 69°C; 66-69 °C(lit.); 66-69°C; 67-70 °C
• Boiling Point: 118-120°C; 118-120°C/0.02m
• Flash Point: 159°C(318°F)
• Density: 1.162; 1.2 g mL^-1 (at 20 °C); 1.2 g/ml
• Refractive Index: 1.499; 1.4990
• Partition Coefficient: -0.989
• Optical Rotation: -30 (c=5 in water)
• pKa: 13.033
• pKb: 0.964

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• RTECS: ES4316000; ES4316500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• LD50: 10.100 mg kg^-1 (intraperitoneal, mouse)
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%; 99%
• Linear Formula: HOCH2C(CH3)2CH(OH)CONH(CH2)3OH

DETAILS

MP Biomedicals - 02102564

Purity: 99%
Crystalline

MP Biomedicals - 02102563

1 ml = approx. 1.20 g

Sigma Aldrich - 295787

Packaging
100, 500 g in glass bottle