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CAS 1006891-33-3 CIS-3-BOC-AMINO-TETRAHYDROPYRAN-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1006891-33-3

CIS-3-BOC-AMINO-TETRAHYDROPYRAN-4-CARBOXYLIC ACID

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Batchno.20260425 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC926930
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1006891-33-3 / (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid

cis-3-Boc-Amino-tetrahydropyran-4-carboxylic acid | cis-3-((tert-Butoxycarbonyl)amino)tetrahydro-2H-pyran-4-carboxylic acid | (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid

Standard CAS: 1006891-33-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006891-33-3
Multi CAS
Yes
Molecular Formula
C11H19NO5
Molecular Weight
245.270000
Exact Mass
245.126323
SMILES
CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1C(=O)O
InChI
InChI=1S/C11H19NO5/c1-11(2,3)17-10(15)12-8-6-16-5-4-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
InChIKey
TXFHSATYMSUPRM-SFYZADRCSA-N
Synonyms
cis-3-Boc-Amino-tetrahydropyran-4-carboxylic acid cis-3-((tert-Butoxycarbonyl)amino)tetrahydro-2H-pyran-4-carboxylic acid (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid MFCD11501215 2H-Pyran-4-carboxylic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]tetrahydro-, (3R,4R)-rel-

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.72
TPSA
84.86

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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