(2S)-2-amino-3-cyclohexylpropan-1-ol hydrochloride

• ChemBase ID: 146372
• Molecular Formular: C9H20ClNO
• Molecular Mass: 193.7142
• Monoisotopic Mass: 193.12334195
• SMILES: C1CCC(CC1)C[C@@H](CO)N.Cl
• Canonical SMILES: OC[C@H](CC1CCCCC1)N.Cl
• InChI: InChI=1S/C9H19NO.ClH/c10-9(7-11)6-8-4-2-1-3-5-8;/h8-9,11H,1-7,10H2;1H/t9-;/m0./s1
• InChIKey: BMHYDTXNZNVADC-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-cyclohexylpropan-1-ol hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-cyclohexylpropan-1-ol hydrochloride
• Synonyms: (S)-2-Amino-3-cyclohexylpropanol hydrochloride; 3-Cyclohexyl-L-alaninol; (S)-(+)-2-Amino-3-cyclohexyl-1-propanol hydrochloride; (S)-2-氨基-3-环己基丙醇 盐酸盐; 3-环己基-L-丙氨醇; (S)-(+)-2-氨基-3-环己基-1-丙醇 盐酸盐

Database IDs

• CAS Number: 117160-99-3
• MDL Number: MFCD04972349
• Beilstein Number: 5288995
• PubChem SID: 162240570; 24867083
• PubChem CID: 16212813

CALCULATED PROPERTIES

• Acid pKa: 15.127322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7864177
• LogD (pH = 7.4): -1.1060447
• Log P: 1.2251045
• Molar Refractivity: 46.3043 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +2.6°, c = 1 in methanol

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: C6H11CH2CH(NH2)CH2OH·HCl

DETAILS

Sigma Aldrich - 432261

Packaging
1, 5 g in glass bottle
Application
Used in the synthesis of renin inhibitors.1