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[ CAS No. 1121-78-4 ] {[proInfo.proName]}

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Chemical Structure| 1121-78-4
Chemical Structure| 1121-78-4
Structure of 1121-78-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1121-78-4 ]

CAS No. :1121-78-4 MDL No. :MFCD00006339
Formula : C6H7NO Boiling Point : No data available
Linear Structure Formula :HO(CH3)C5H3N InChI Key :DHLUJPLHLZJUBW-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :14275
Synonyms :

Calculated chemistry of [ 1121-78-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.23
TPSA : 33.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.58
Solubility : 2.86 mg/ml ; 0.0262 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 8.93 mg/ml ; 0.0818 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 1.84 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 1121-78-4 ]

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

Application In Synthesis of [ 1121-78-4 ]

* 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.

  • Upstream synthesis route of [ 1121-78-4 ]
  • Downstream synthetic route of [ 1121-78-4 ]

[ 1121-78-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1121-78-4 ]
  • [ 127978-70-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770
[2] Tetrahedron Asymmetry, 2001, vol. 12, # 7, p. 1047 - 1054
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 14, p. 3913 - 3924
[4] Patent: WO2007/120729, 2007, A2,
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