4-amino-1-(hydroxymethyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 245730
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C1(CCC(N)CC1)(O)CO.Cl
• Canonical SMILES: OCC1(O)CCC(CC1)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c8-6-1-3-7(10,5-9)4-2-6;/h6,9-10H,1-5,8H2;1H
• InChIKey: OMMRVDKAVWUWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(hydroxymethyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-amino-1-(hydroxymethyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-amino-1-(hydroxymethyl)cyclohexan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD23144131
• PubChem SID: 164301640
• PubChem CID: 71757784

CALCULATED PROPERTIES

• Acid pKa: 13.863918
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.0019608
• LogD (pH = 7.4): -3.5468154
• Log P: -0.9792402
• Molar Refractivity: 38.7844 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.335

Product Information

• Purity: 95%