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148369-91-9 molecular structure
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(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine

ChemBase ID: 135733
Molecular Formular: C19H26N2O2
Molecular Mass: 314.42194
Monoisotopic Mass: 314.19942808
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(c1ccc(cc1)OC)(c1ccc(cc1)OC)N)N
Canonical SMILES:
COc1ccc(cc1)C(c1ccc(cc1)OC)([C@H](C(C)C)N)N
InChI:
InChI=1S/C19H26N2O2/c1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15/h5-13,18H,20-21H2,1-4H3/t18-/m0/s1
InChIKey:
WDYGPMAMBXJESZ-SFHVURJKSA-N

Cite this record

CBID:135733 http://www.chembase.cn/molecule-135733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
IUPAC Traditional name
(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine
Synonyms
(2S)-(-)-1,1-Bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine
(S)-Daipen
(2S)-(-)-1,1-双(4-甲氧基苯基)-3-甲基-1,2-丁二胺
CAS Number
148369-91-9
MDL Number
MFCD02684540
PubChem SID
162230006
PubChem CID
10964285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708089 external link Add to cart Please log in.
Data Source Data ID
PubChem 10964285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0450422  LogD (pH = 7.4) 0.8935883 
Log P 2.8600473  Molar Refractivity 93.1954 cm3
Polarizability 37.23758 Å3 Polar Surface Area 70.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]22/D -2.4°, c = 0.5 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C19H26N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708089 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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