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CAS 1085333-94-3 (±)-Metanephrine-a,,-d3 HCl molecular structure lightbox
CAS RN: 1085333-94-3

(±)-Metanephrine-a,,-d3 HCl

  • Product code: SSC-009806
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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: 0.005g
  • 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 1085333-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.005g ≥95% 0 Out of Stock Beijing Inquiry

1085333-94-3 / 2-methoxy-4-[1,2,2-trideuterio-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride

(+/-)-metanephrine-alpha,beta,beta-d3 hcl | (+/-)-Metanephrine-a,,-d3 HCl | DL-Metanephrine-d3 hydrochloride

Standard CAS: 1085333-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1085333-94-3
Multi CAS
No
Molecular Formula
C10H16ClNO3
Molecular Weight
236.710000
Exact Mass
236.100701
SMILES
[2H]C([2H])(C([2H])(C1=CC(=C(C=C1)O)OC)O)NC.Cl
InChI
InChI=1S/C10H15NO3.ClH/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2;/h3-5,9,11-13H,6H2,1-2H3;1H/i6D2,9D;
InChIKey
HRIQFVCFOPJYEQ-PWTNGEROSA-N
Synonyms
(+/-)-metanephrine-alpha,beta,beta-d3 hcl (+/-)-Metanephrine-a,,-d3 HCl DL-Metanephrine-d3 hydrochloride DL-Metanephrine (hydrochloride) (a,b,b-d3, 98%) DL-Metanephrine-d3 HCl

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
60.79
TPSA
61.72

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
1.08
Consensus LogP
1.04
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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