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CAS 1065065-28-2 trans-Methyl 4-methylpyrrolidine-3-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1065065-28-2

trans-Methyl 4-methylpyrrolidine-3-carboxylate hydrochloride

  • Product code: SSC-008125
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1065065-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1065065-28-2 / methyl (3R,4R)-4-methylpyrrolidine-3-carboxylate;hydrochloride

trans-Methyl 4-methylpyrrolidine-3-carboxylate hydrochloride | METHYL (3R,4R)-4-METHYLPYRROLIDINE-3-CARBOXYLATE HYDROCHLORIDE | Methyl trans-4-methylpyrrolidine-3-carboxylate hcl

Standard CAS: 1065065-28-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1065065-28-2
Multi CAS
Yes
Molecular Formula
C7H14ClNO2
Molecular Weight
179.640000
Exact Mass
179.071306
SMILES
C[C@H]1CNC[C@@H]1C(=O)OC.Cl
InChI
InChI=1S/C7H13NO2.ClH/c1-5-3-8-4-6(5)7(9)10-2;/h5-6,8H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1
InChIKey
QKDDAMQXFDTTPL-GEMLJDPKSA-N
Synonyms
trans-Methyl 4-methylpyrrolidine-3-carboxylate hydrochloride METHYL (3R,4R)-4-METHYLPYRROLIDINE-3-CARBOXYLATE HYDROCHLORIDE Methyl trans-4-methylpyrrolidine-3-carboxylate hcl MFCD30719392 MFCD30478672

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.79
TPSA
38.33

LogP / Solubility

WLOGP
0.44
MLOGP
0.38
XLogP3
0.44
Consensus LogP
0.42
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
Soluble

ADME

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)
-3.51

Drug-likeness / Medicinal Chemistry

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

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