[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine; acetic acid

• ChemBase ID: 148035
• Molecular Formular: C22H35NO2
• Molecular Mass: 345.5188
• Monoisotopic Mass: 345.26677937
• SMILES: CC(C)c1ccc2c(c1)CC[C@@H]1[C@@]2(CCC[C@@]1(C)CN)C.CC(=O)O
• Canonical SMILES: CC(=O)O.NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C20H31N.C2H4O2/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4;1-2(3)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3;1H3,(H,3,4)/t18-,19-,20+;/m0./s1
• InChIKey: BFAQRUGPWJVQDA-WFBUOHSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanamine; acetic acid
• IUPAC Traditional name: [(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine; acetic acid
• Synonyms: Dehydroabietylamine acetate; 脱氢枞胺乙酸

Database IDs

• CAS Number: 2026-24-6
• EC Number: 217-973-4
• MDL Number: MFCD00135825
• PubChem SID: 24857667; 162242214
• PubChem CID: 62418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.154397
• LogD (pH = 7.4): 2.7766933
• Log P: 5.1694193
• Molar Refractivity: 91.159 cm^3
• Polarizability: 36.02397 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.)
• Optical Rotation: [α]20/D +50°, c = 2.5 in pyridine

Safety Information

• RTECS: SF7750000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C22H35NO2

DETAILS

Sigma Aldrich - 293563

Packaging
10 g in glass bottle