Home Cart 0 Sign in  

[ CAS No. 877861-62-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 877861-62-6
Chemical Structure| 877861-62-6
Structure of 877861-62-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 877861-62-6 ]

Related Doc. of [ 877861-62-6 ]

Alternatived Products of [ 877861-62-6 ]

Product Details of [ 877861-62-6 ]

CAS No. :877861-62-6 MDL No. :MFCD03094737
Formula : C11H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YQROFCVHUWWCQO-UHFFFAOYSA-N
M.W : 227.69 Pubchem ID :42614607
Synonyms :

Calculated chemistry of [ 877861-62-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 64.03
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.495 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.884 mg/ml ; 0.00388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0998 mg/ml ; 0.000439 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 877861-62-6 ]

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 [ 877861-62-6 ]

* 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 [ 877861-62-6 ]
  • Downstream synthetic route of [ 877861-62-6 ]

[ 877861-62-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 877861-62-6 ]
  • [ 24424-99-5 ]
  • [ 170097-67-3 ]
Reference: [1] Patent: WO2006/114313, 2006, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 877861-62-6 ]

Esters

Chemical Structure| 220247-69-8

[ 220247-69-8 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 220247-50-7

[ 220247-50-7 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

Similarity: 0.98

Chemical Structure| 185057-00-5

[ 185057-00-5 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate

Similarity: 0.98

Chemical Structure| 1029689-82-4

[ 1029689-82-4 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate hydrochloride

Similarity: 0.96

Chemical Structure| 1035700-06-1

[ 1035700-06-1 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride

Similarity: 0.96

Related Parent Nucleus of
[ 877861-62-6 ]

Tetrahydroisoquinolines

Chemical Structure| 220247-69-8

[ 220247-69-8 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate hydrochloride

Similarity: 1.00

Chemical Structure| 220247-50-7

[ 220247-50-7 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate

Similarity: 0.98

Chemical Structure| 185057-00-5

[ 185057-00-5 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate

Similarity: 0.98

Chemical Structure| 1029689-82-4

[ 1029689-82-4 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate hydrochloride

Similarity: 0.96

Chemical Structure| 1035700-06-1

[ 1035700-06-1 ]

Methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate hydrochloride

Similarity: 0.96