(3-carbamoyl-2-hydroxypropyl)trimethylazanium chloride hydrochloride

• ChemBase ID: 139070
• Molecular Formular: C7H18Cl2N2O2
• Molecular Mass: 233.13602
• Monoisotopic Mass: 232.07453319
• SMILES: C[N+](C)(C)CC(CC(=O)N)O.Cl.[Cl-]
• Canonical SMILES: OC(C[N+](C)(C)C)CC(=O)N.Cl.[Cl-]
• InChI: InChI=1S/C7H16N2O2.2ClH/c1-9(2,3)5-6(10)4-7(8)11;;/h6,10H,4-5H2,1-3H3,(H-,8,11);2*1H
• InChIKey: KCXYVQFCFVPPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-2-hydroxypropyl)trimethylazanium chloride hydrochloride
• IUPAC Traditional name: carnitinamide chloride hydrochloride
• Synonyms: DL-Carnitinamide hydrochloride; DL-肉毒碱酰胺 盐酸盐

Database IDs

• CAS Number: 5261-99-4
• EC Number: 226-073-0
• MDL Number: MFCD00013006
• PubChem SID: 162233321
• PubChem CID: 71310209

CALCULATED PROPERTIES

• Acid pKa: 13.275241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.6944485
• LogD (pH = 7.4): -5.6944356
• Log P: -5.6944485
• Molar Refractivity: 54.4704 cm^3
• Polarizability: 16.942968 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Empirical Formula (Hill Notation): C7H17ClN2O2 · HCl