Home Cart 0 Sign in  

[ CAS No. 823-39-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 823-39-2
Chemical Structure| 823-39-2
Structure of 823-39-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 823-39-2 ]

Related Doc. of [ 823-39-2 ]

Alternatived Products of [ 823-39-2 ]

Product Details of [ 823-39-2 ]

CAS No. :823-39-2 MDL No. :MFCD02247162
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GJHFAHVMZHRUFR-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :11007884
Synonyms :

Calculated chemistry of [ 823-39-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 38.91 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.66 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 2.77 mg/ml ; 0.0227 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.493 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 823-39-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P311-P312-P314-P321-P322-P330-P361-P363-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H373 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 823-39-2 ]

* 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 [ 823-39-2 ]
  • Downstream synthetic route of [ 823-39-2 ]

[ 823-39-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 583-58-4 ]
  • [ 57963-11-8 ]
  • [ 823-39-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1613 - 1618
[2] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 3, p. 661 - 665
  • 2
  • [ 583-58-4 ]
  • [ 121-69-7 ]
  • [ 57963-11-8 ]
  • [ 823-39-2 ]
Reference: [1] Patent: US5972975, 1999, A,
  • 3
  • [ 1233519-99-7 ]
  • [ 823-39-2 ]
Reference: [1] Patent: WO2010/72722, 2010, A1, . Location in patent: Page/Page column 31
  • 4
  • [ 695-34-1 ]
  • [ 823-39-2 ]
Reference: [1] Patent: US3985756, 1976, A,
  • 5
  • [ 583-58-4 ]
  • [ 57963-11-8 ]
  • [ 823-39-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, p. 1613 - 1618
[2] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 3, p. 661 - 665
  • 6
  • [ 583-58-4 ]
  • [ 121-69-7 ]
  • [ 57963-11-8 ]
  • [ 823-39-2 ]
Reference: [1] Patent: US5972975, 1999, A,
  • 7
  • [ 1796-86-7 ]
  • [ 823-39-2 ]
Reference: [1] Bioorganic and medicinal chemistry letters, 2000, vol. 10, # 17, p. 1975 - 1978
  • 8
  • [ 823-39-2 ]
  • [ 33204-85-2 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 30, p. 7601 - 7604
  • 9
  • [ 63-91-2 ]
  • [ 24424-99-5 ]
  • [ 7732-18-5 ]
  • [ 823-39-2 ]
  • [ 145149-48-0 ]
YieldReaction ConditionsOperation in experiment
75% With sodium hydroxide In tetrahydrofuran; dichloromethane EXAMPLE 2
Synthesis of N-tert-butyloxycarbonylphenylalaninol
4.55 g (120 mmol) of lithium aluminum hydride (Li(AlH4) was suspended in 210 ml of tetrahydrofuran to which 9.91 g (60 mmol) of (S)-(+)-phenylalanine was then carefully added.
After adding (S)-(+)-phenylalanine, the mixture was heated to reflux at 90° C. for 6 hours, cooled to room temperature, added with 7.3 ml of 10percent aqueous sodium hydroxide solution and 9.1 ml of H2 O in sequence, and then stirred for 5 minutes.
At the end of the stirring, a solution of 14.40 g (66 mmol) of di-tert-butyl bicarbonate and 200 mg (1.64 mmol) of dimethyl aminopyridine in 80 ml of methylene chloride was added.
The mixture was heated to reflux at 70° C. for 6 hours, cooled to room temperature, filtered through a sodium sulfate (Na2 SO4) pad, and then washed with methylene chloride four times.
Following the washing, an organic layer was concentrated under reduced pressure, and then recrystallized from methylene chloride-cyclohexane, thereby obtaining 11.31 g (75percent yield) of N-tert-butyloxy-carbonylphenylalaninol.
1 H NMR (CDCl3) δ 1.39(s, 9H), 2.85(d, J=7.2 Hz, 2H), 3.56(dd, J=10.8 Hz, J=5.4 Hz, 1H), 3.67 (dd, J=10.8 Hz, J=3.6 Hz, 1H), 3.88(m, 1H), 4.86(br s, 1H), 7.22-7.34(m, 5H);
13 C NMR (CDCL3) δ 28.3, 37.5, 53.7, 64.2, 79.7, 126.5, 128.5, 129.3, 137.8, 156.1
Reference: [1] Patent: US6127546, 2000, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 823-39-2 ]

Amines

Chemical Structure| 875462-77-4

[ 875462-77-4 ]

3,4,5-Trimethylpyridin-2-amine

Similarity: 0.93

Chemical Structure| 41995-30-6

[ 41995-30-6 ]

3,5-Dimethylpyridin-2-amine

Similarity: 0.93

Chemical Structure| 199296-51-0

[ 199296-51-0 ]

4-(Aminomethyl)pyridin-2-amine

Similarity: 0.90

Chemical Structure| 695-34-1

[ 695-34-1 ]

4-Methylpyridin-2-amine

Similarity: 0.90

Chemical Structure| 1532-84-9

[ 1532-84-9 ]

Isoquinolin-1-amine

Similarity: 0.89

Related Parent Nucleus of
[ 823-39-2 ]

Pyridines

Chemical Structure| 875462-77-4

[ 875462-77-4 ]

3,4,5-Trimethylpyridin-2-amine

Similarity: 0.93

Chemical Structure| 41995-30-6

[ 41995-30-6 ]

3,5-Dimethylpyridin-2-amine

Similarity: 0.93

Chemical Structure| 199296-51-0

[ 199296-51-0 ]

4-(Aminomethyl)pyridin-2-amine

Similarity: 0.90

Chemical Structure| 695-34-1

[ 695-34-1 ]

4-Methylpyridin-2-amine

Similarity: 0.90

Chemical Structure| 42518-06-9

[ 42518-06-9 ]

Isonicotinimidamide xhydrochloride

Similarity: 0.86