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[ CAS No. 1421-65-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1421-65-4
Chemical Structure| 1421-65-4
Structure of 1421-65-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1421-65-4 ]

CAS No. :1421-65-4 MDL No. :MFCD00038958
Formula : C10H14ClNO4 Boiling Point : -
Linear Structure Formula :NH2CH2C7H6O2COOCH3·HCl InChI Key :WFGNJLMSYIJWII-FJXQXJEOSA-N
M.W : 247.68 Pubchem ID :10131132
Synonyms :
Chemical Name :(S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

Calculated chemistry of [ 1421-65-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 60.83
TPSA : 92.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.59
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 0.45
Consensus Log Po/w : 0.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.76
Solubility : 4.3 mg/ml ; 0.0173 mol/l
Class : Very soluble
Log S (Ali) : -2.11
Solubility : 1.91 mg/ml ; 0.00773 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.43
Solubility : 9.31 mg/ml ; 0.0376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1421-65-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1421-65-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1421-65-4 ]

[ 1421-65-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67561-03-9 ]
  • [ 1421-65-4 ]
  • [ 880262-98-6 ]
  • 2
  • [ 60656-87-3 ]
  • [ 1421-65-4 ]
  • [ 880262-24-8 ]
  • 3
  • [ 1421-65-4 ]
  • [ 145525-27-5 ]
  • 7,8-dihydroxy-1,2,3,4,3',4'-hexahydro-1'<i>H</i>-[1,3']biisoquinolinyl-3,2'-dicarboxylic acid 2'-<i>tert</i>-butyl ester 3-methyl ester [ No CAS ]
  • 6,7-dihydroxy-1,2,3,4,3',4'-hexahydro-1'<i>H</i>-[1,3']biisoquinolinyl-3,2'-dicarboxylic acid 2'-<i>tert</i>-butyl ester 3-methyl ester [ No CAS ]
  • [ 879287-96-4 ]
  • 4
  • [ 1421-65-4 ]
  • [ 77-78-1 ]
  • [ 145525-27-5 ]
  • [ 879288-01-4 ]
  • [ 879288-00-3 ]
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