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[ CAS No. 1210-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1210-35-1
Chemical Structure| 1210-35-1
Structure of 1210-35-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1210-35-1 ]

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Product Details of [ 1210-35-1 ]

CAS No. :1210-35-1 MDL No. :MFCD00003587
Formula : C15H12O Boiling Point : -
Linear Structure Formula :- InChI Key :BMVWCPGVLSILMU-UHFFFAOYSA-N
M.W : 208.26 Pubchem ID :14589
Synonyms :

Calculated chemistry of [ 1210-35-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.13
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0137 mg/ml ; 0.0000659 mol/l
Class : Moderately soluble
Log S (Ali) : -4.02
Solubility : 0.0199 mg/ml ; 0.0000957 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.64
Solubility : 0.000478 mg/ml ; 0.0000023 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.54

Safety of [ 1210-35-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1210-35-1 ]

* 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 [ 1210-35-1 ]
  • Downstream synthetic route of [ 1210-35-1 ]

[ 1210-35-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1210-35-1 ]
  • [ 10354-00-4 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 143 - 149
[2] Chemische Berichte, 1951, vol. 84, p. 671,679
[3] Revue Roumaine de Chimie, 2010, vol. 55, # 10, p. 711 - 714
  • 2
  • [ 1210-35-1 ]
  • [ 549-18-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 24, p. 8366 - 8378
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 17, p. 3375 - 3380
  • 3
  • [ 1210-35-1 ]
  • [ 109-54-6 ]
  • [ 549-18-8 ]
Reference: [1] Synthetic Communications, 1981, vol. 11, # 3, p. 241 - 246
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