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CAS 1049739-70-9 (+/-)-TRANS-4-(2-PYRIDINYL)PYRROLIDINE-3-CARBOXYLIC ACID DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 1049739-70-9

(+/-)-TRANS-4-(2-PYRIDINYL)PYRROLIDINE-3-CARBOXYLIC ACID DIHYDROCHLORIDE

  • Product code: SSC-006733
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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: ≥95%
  • 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 1049739-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1049739-70-9 / (3S,4S)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid;dihydrochloride

(3S,4S)-4-(Pyridin-2-yl)pyrrolidine-3-carboxylic acid dihydrochloride | (+/-)-TRANS-4-(2-PYRIDINYL)-PYRROLIDINE-3-CARBOXYLIC ACID-2HCL | (3S,4S)-4-Pyridin-2-ylpyrrolidine-3-carboxylic acid;dihydrochloride

Standard CAS: 1049739-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1049739-70-9
Multi CAS
Yes
Molecular Formula
C10H14Cl2N2O2
Molecular Weight
265.130000
Exact Mass
264.043233
SMILES
C1[C@H]([C@@H](CN1)C(=O)O)C2=CC=CC=N2.Cl.Cl
InChI
InChI=1S/C10H12N2O2.2ClH/c13-10(14)8-6-11-5-7(8)9-3-1-2-4-12-9;;/h1-4,7-8,11H,5-6H2,(H,13,14);2*1H/t7-,8-;;/m1../s1
InChIKey
GFSHOQINNOCDCW-RHJRFJOKSA-N
Synonyms
(3S,4S)-4-(Pyridin-2-yl)pyrrolidine-3-carboxylic acid dihydrochloride (+/-)-TRANS-4-(2-PYRIDINYL)-PYRROLIDINE-3-CARBOXYLIC ACID-2HCL (3S,4S)-4-Pyridin-2-ylpyrrolidine-3-carboxylic acid;dihydrochloride MFCD28134549 (+/-)-trans-4-(2-Pyridinyl)pyrrolidine-3-carboxylic acid dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.47
TPSA
62.22

LogP / Solubility

WLOGP
1.31
MLOGP
1.16
XLogP3
1.31
Consensus LogP
1.26
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.41

Drug-likeness / Medicinal Chemistry

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

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