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873893-94-8 molecular structure
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(1S)-1-(2-chlorophenyl)propan-1-amine hydrochloride

ChemBase ID: 288596
Molecular Formular: C9H13Cl2N
Molecular Mass: 206.11222
Monoisotopic Mass: 205.04250478
SMILES and InChIs

SMILES:
N[C@H](c1ccccc1Cl)CC.Cl
Canonical SMILES:
CC[C@@H](c1ccccc1Cl)N.Cl
InChI:
InChI=1S/C9H12ClN.ClH/c1-2-9(11)7-5-3-4-6-8(7)10;/h3-6,9H,2,11H2,1H3;1H/t9-;/m0./s1
InChIKey:
SXSXIQCQWGYRDC-FVGYRXGTSA-N

Cite this record

CBID:288596 http://www.chembase.cn/molecule-288596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(2-chlorophenyl)propan-1-amine hydrochloride
IUPAC Traditional name
(1S)-1-(2-chlorophenyl)propan-1-amine hydrochloride
Synonyms
(1S)-1-(2-Chlorophenyl)propylamine hydrochloride
CAS Number
873893-94-8
PubChem SID
180674127
PubChem CID
11521295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD209597 Please log in.
Data Source Data ID
PubChem 11521295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.345875  LogD (pH = 7.4) 0.5922539 
Log P 2.6421564  Molar Refractivity 48.279 cm3
Polarizability 19.243858 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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