(1S,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride

• ChemBase ID: 143025
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1ccc2c(c1)CC[C@H]([C@H]2O)N.Cl
• Canonical SMILES: N[C@@H]1CCc2c([C@@H]1O)cccc2.Cl
• InChI: InChI=1S/C10H13NO.ClH/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;/h1-4,9-10,12H,5-6,11H2;1H/t9-,10+;/m1./s1
• InChIKey: OJKXKJBAGVKYBW-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
• IUPAC Traditional name: (1S,2R)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
• Synonyms: (1S,2R)-2-Amino-1-tetralol hydrochloride; (1S,2R)-cis-2-Amino-1,2,3,4-tetrahydro-1-naphthol hydrochloride; (1S,2R)-2-氨基-1-四氢萘酚 盐酸盐; (1S,2R)-顺式-2-氨基-1,2,3,4-四氢-1-萘酚 盐酸盐

Database IDs

• CAS Number: 29365-58-0
• MDL Number: MFCD16621425
• Beilstein Number: 6577185
• PubChem SID: 162237249
• PubChem CID: 71310852

CALCULATED PROPERTIES

• Acid pKa: 13.888779
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9670434
• LogD (pH = 7.4): -0.96913534
• Log P: 1.0129036
• Molar Refractivity: 48.0747 cm^3
• Polarizability: 19.035189 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; ≥96.0% (HPLC)
• Optical Purity: enantiomeric excess: ≥97.0%
• Empirical Formula (Hill Notation): C10H13NO · HCl

DETAILS

Sigma Aldrich - 714054

Packaging
250 mg in glass bottle