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374790-91-7 molecular structure
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(pentan-3-yl)[(1R)-1-phenylethyl]azanium chloride

ChemBase ID: 302536
Molecular Formular: C13H22ClN
Molecular Mass: 227.77348
Monoisotopic Mass: 227.14407739
SMILES and InChIs

SMILES:
CCC(CC)[NH2+][C@H](C)c1ccccc1.[Cl-]
Canonical SMILES:
CCC([NH2+][C@@H](c1ccccc1)C)CC.[Cl-]
InChI:
InChI=1S/C13H21N.ClH/c1-4-13(5-2)14-11(3)12-9-7-6-8-10-12;/h6-11,13-14H,4-5H2,1-3H3;1H/t11-;/m1./s1
InChIKey:
RKPRPVRHVBFULB-RFVHGSKJSA-N

Cite this record

CBID:302536 http://www.chembase.cn/molecule-302536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(pentan-3-yl)[(1R)-1-phenylethyl]azanium chloride
IUPAC Traditional name
pentan-3-yl[(1R)-1-phenylethyl]azanium chloride
Synonyms
(R)-N-(1-Ethylpropyl)-1-phenylethylamine hydrochloride
(R)-(+)-N-(3-Pentyl)-1-phenylethylamine hydrochloride
(R)-(+)-N-(3-戊基)-1-苯乙胺盐酸盐 99%
CAS Number
374790-91-7
MDL Number
MFCD06199156

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5381  LogD (pH = 7.4) 1.0697483 
Log P 3.7665975  Molar Refractivity 73.3551 cm3
Polarizability 24.743986 Å3 Polar Surface Area 16.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232-234°C expand Show data source
Optical Rotation
+17 (c=1 in water) expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • The free base (CAS registry no. 133469-22-4) has been used to generate a chiral lithium amide: Tetrahedron Lett., 30, 7221 (1989); J. Org. Chem., 57, 3599 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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