(1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol hydrochloride

• ChemBase ID: 121656
• Molecular Formular: C13H19Br2ClN2O
• Molecular Mass: 414.56376
• Monoisotopic Mass: 411.95526492
• SMILES: c1(c(c(cc(c1)Br)Br)N)CN[C@@H]1CC[C@H](CC1)O.Cl
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cc(Br)cc(c1N)Br.Cl
• InChI: InChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H/t10-,11-
• InChIKey: QNVKOSLOVOTXKF-PFWPSKEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: ambroxol hydrochloride
• Synonyms: (1r,4r)-4-((2-amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride; Ambroxol hydrochloride; Ambroxol HCl; 2-氨基-3,5-二溴-N-(反式-4-羟基环己基)苄胺; 氨溴索 盐酸盐

Database IDs

• CAS Number: 23828-92-4
• EC Number: 245-899-2
• MDL Number: MFCD00078932
• PubChem SID: 162216009; 24891499
• PubChem CID: 108013

CALCULATED PROPERTIES

• Acid pKa: 15.256605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48352024
• LogD (pH = 7.4): 0.76556224
• Log P: 2.652726
• Molar Refractivity: 81.9357 cm^3
• Polarizability: 31.45754 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GV8425000
• German water hazard class: 3
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Sodium Channel

Product Information

• Grade: analytical standard, for drug analysis
• Salt Data: HCl

DETAILS

Sigma Aldrich - A9797

Biochem/physiol Actions
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