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[ CAS No. 603-81-6 ] 2,3-Diaminobenzoic acid

Cat. No.: A171314
Chemical Structure| 603-81-6
Chemical Structure| 603-81-6
Structure of 603-81-6 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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95% 5g $37.00 Inquiry Inquiry
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Details of [ 603-81-6 ]

CAS No. :603-81-6 MDL No. :MFCD00137818
Formula : C7H8N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KKTUQAYCCLMNOA-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :198069
Synonyms :

Calculated chemistry of [ 603-81-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.21
TPSA : 89.34 Ų

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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.48
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.7
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.45
Solubility : 5.34 mg/ml ; 0.0351 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 1.6 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 14.0 mg/ml ; 0.092 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 603-81-6 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 603-81-6 ]

* 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 [ 603-81-6 ]

[ 603-81-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1074-12-0 ]
  • [ 603-81-6 ]
  • [ 162135-93-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 3, p. 415 - 418
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